Advanced search options

Advanced Search Options 🞨

Browse by author name (“Author name starts with…”).

Find ETDs with:

in
/  
in
/  
in
/  
in

Written in Published in Earliest date Latest date

Sorted by

Results per page:

Sorted by: relevance · author · university · dateNew search

You searched for subject:(MM PBSA). Showing records 1 – 18 of 18 total matches.

Search Limiters

Last 2 Years | English Only

No search limiters apply to these results.

▼ Search Limiters


University of California – Irvine

1. Wang, Changhao. Recent Developments and Applications of PBSA models in Biomolecular Simulations.

Degree: Physics, 2017, University of California – Irvine

 The Poisson-Boltzmann Surface Area (PBSA) method, when coupled with molecular dynamics (MM, thus the term MMPBSA) simulations has been widely adopted as an efficient and… (more)

Subjects/Keywords: Biophysics; Physical chemistry; Molecular biology; MM/PBSA; Molecule dynamics; PBSA; Simulation

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Wang, C. (2017). Recent Developments and Applications of PBSA models in Biomolecular Simulations. (Thesis). University of California – Irvine. Retrieved from http://www.escholarship.org/uc/item/8mm8n22g

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Wang, Changhao. “Recent Developments and Applications of PBSA models in Biomolecular Simulations.” 2017. Thesis, University of California – Irvine. Accessed May 08, 2021. http://www.escholarship.org/uc/item/8mm8n22g.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Wang, Changhao. “Recent Developments and Applications of PBSA models in Biomolecular Simulations.” 2017. Web. 08 May 2021.

Vancouver:

Wang C. Recent Developments and Applications of PBSA models in Biomolecular Simulations. [Internet] [Thesis]. University of California – Irvine; 2017. [cited 2021 May 08]. Available from: http://www.escholarship.org/uc/item/8mm8n22g.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Wang C. Recent Developments and Applications of PBSA models in Biomolecular Simulations. [Thesis]. University of California – Irvine; 2017. Available from: http://www.escholarship.org/uc/item/8mm8n22g

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

2. Suri, Charu. Insight into Nucleation of Microtubules to Realize Novel Drug Targets;.

Degree: 2015, Jaypee University of Information Technology, Solan

Microtubules are highly dynamic cytosketal polymers that are built up of heterodimers of and#945; and and#946; tubulin proteins that self assembles in a head to… (more)

Subjects/Keywords: and#947; -Tubulin; Microtubule organization center; Microtubules; MM-GBSA; MM-PBSA; Molecular dynamics; Noscapine

Page 1

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Suri, C. (2015). Insight into Nucleation of Microtubules to Realize Novel Drug Targets;. (Thesis). Jaypee University of Information Technology, Solan. Retrieved from http://shodhganga.inflibnet.ac.in/handle/10603/37822

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Suri, Charu. “Insight into Nucleation of Microtubules to Realize Novel Drug Targets;.” 2015. Thesis, Jaypee University of Information Technology, Solan. Accessed May 08, 2021. http://shodhganga.inflibnet.ac.in/handle/10603/37822.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Suri, Charu. “Insight into Nucleation of Microtubules to Realize Novel Drug Targets;.” 2015. Web. 08 May 2021.

Vancouver:

Suri C. Insight into Nucleation of Microtubules to Realize Novel Drug Targets;. [Internet] [Thesis]. Jaypee University of Information Technology, Solan; 2015. [cited 2021 May 08]. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/37822.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Suri C. Insight into Nucleation of Microtubules to Realize Novel Drug Targets;. [Thesis]. Jaypee University of Information Technology, Solan; 2015. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/37822

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

3. Santo, Anderson Aparecido do Espirito. Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular.

Degree: 2019, Universidade Estadual Paulista (UNESP)

Submitted by Anderson Aparecido do Espirito Santo ([email protected]) on 2019-09-29T22:21:51Z No. of bitstreams: 1 Dissertacao.pdf: 5589829 bytes, checksum: 99286e55cd5e795e8f8714155c4a942a (MD5)

Approved for entry into archive… (more)

Subjects/Keywords: Biomoléculas; Biossensores; Dinâmica molecular; Energia livre; MM-PBSA

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Santo, A. A. d. E. (2019). Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular. (Masters Thesis). Universidade Estadual Paulista (UNESP). Retrieved from http://hdl.handle.net/11449/190735

Chicago Manual of Style (16th Edition):

Santo, Anderson Aparecido do Espirito. “Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular.” 2019. Masters Thesis, Universidade Estadual Paulista (UNESP). Accessed May 08, 2021. http://hdl.handle.net/11449/190735.

MLA Handbook (7th Edition):

Santo, Anderson Aparecido do Espirito. “Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular.” 2019. Web. 08 May 2021.

Vancouver:

Santo AAdE. Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular. [Internet] [Masters thesis]. Universidade Estadual Paulista (UNESP); 2019. [cited 2021 May 08]. Available from: http://hdl.handle.net/11449/190735.

Council of Science Editors:

Santo AAdE. Estudo sobre a variação da energia livre de ligação em complexos lectina-peroxidase através da dinâmica molecular. [Masters Thesis]. Universidade Estadual Paulista (UNESP); 2019. Available from: http://hdl.handle.net/11449/190735


University of Manchester

4. Ivanov, Stefan. Specificity determinants within families of protein - protein interactions.

Degree: 2018, University of Manchester

 Protein - protein interactions govern every aspect of the cellular life cycle. Despite the pivotal role of interprotein association, many of its aspects remain poorly… (more)

Subjects/Keywords: protein - protein interactions; free energy calculations; MM-PBSA; thermodynamic integration; bioinformatics; homology modeling

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ivanov, S. (2018). Specificity determinants within families of protein - protein interactions. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:312942

Chicago Manual of Style (16th Edition):

Ivanov, Stefan. “Specificity determinants within families of protein - protein interactions.” 2018. Doctoral Dissertation, University of Manchester. Accessed May 08, 2021. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:312942.

MLA Handbook (7th Edition):

Ivanov, Stefan. “Specificity determinants within families of protein - protein interactions.” 2018. Web. 08 May 2021.

Vancouver:

Ivanov S. Specificity determinants within families of protein - protein interactions. [Internet] [Doctoral dissertation]. University of Manchester; 2018. [cited 2021 May 08]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:312942.

Council of Science Editors:

Ivanov S. Specificity determinants within families of protein - protein interactions. [Doctoral Dissertation]. University of Manchester; 2018. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:312942


University of Manchester

5. Ivanov, Stefan. Specificity determinants within families of protein-protein interactions.

Degree: PhD, 2018, University of Manchester

 Protein-protein interactions govern every aspect of the cellular life cycle. Despite the pivotal role of interprotein association, many of its aspects remain poorly understood. This… (more)

Subjects/Keywords: 540; homology modeling; bioinformatics; thermodynamic integration; free energy calculations; MM-PBSA; protein - protein interactions

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ivanov, S. (2018). Specificity determinants within families of protein-protein interactions. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/specificity-determinants-within-families-of-protein – protein-interactions(66a4ae9b-fb6b-49c1-bcce-0397f231cb97).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.771353

Chicago Manual of Style (16th Edition):

Ivanov, Stefan. “Specificity determinants within families of protein-protein interactions.” 2018. Doctoral Dissertation, University of Manchester. Accessed May 08, 2021. https://www.research.manchester.ac.uk/portal/en/theses/specificity-determinants-within-families-of-protein – protein-interactions(66a4ae9b-fb6b-49c1-bcce-0397f231cb97).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.771353.

MLA Handbook (7th Edition):

Ivanov, Stefan. “Specificity determinants within families of protein-protein interactions.” 2018. Web. 08 May 2021.

Vancouver:

Ivanov S. Specificity determinants within families of protein-protein interactions. [Internet] [Doctoral dissertation]. University of Manchester; 2018. [cited 2021 May 08]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/specificity-determinants-within-families-of-protein – protein-interactions(66a4ae9b-fb6b-49c1-bcce-0397f231cb97).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.771353.

Council of Science Editors:

Ivanov S. Specificity determinants within families of protein-protein interactions. [Doctoral Dissertation]. University of Manchester; 2018. Available from: https://www.research.manchester.ac.uk/portal/en/theses/specificity-determinants-within-families-of-protein – protein-interactions(66a4ae9b-fb6b-49c1-bcce-0397f231cb97).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.771353


University of Manchester

6. Flores Michel, Luz. Rationalisation and design of molecular recognition : computational and experimental approaches.

Degree: PhD, 2013, University of Manchester

 Molecular recognition is essential to all biological interactions and processes. Knowledge of the structural basis of recognition offers a powerful mechanism for understanding, predicting and… (more)

Subjects/Keywords: 572; Molecular recognition; PI3K; Molecular Dynamics; MM-PBSA; Fluorescent probes; GFP; FRET

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Flores Michel, L. (2013). Rationalisation and design of molecular recognition : computational and experimental approaches. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/rationalisation-and-design-of-molecular-recognition-computational-and-experimental-approaches(0bcfe73a-bee9-45db-aa43-90b742ccb9fd).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.626882

Chicago Manual of Style (16th Edition):

Flores Michel, Luz. “Rationalisation and design of molecular recognition : computational and experimental approaches.” 2013. Doctoral Dissertation, University of Manchester. Accessed May 08, 2021. https://www.research.manchester.ac.uk/portal/en/theses/rationalisation-and-design-of-molecular-recognition-computational-and-experimental-approaches(0bcfe73a-bee9-45db-aa43-90b742ccb9fd).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.626882.

MLA Handbook (7th Edition):

Flores Michel, Luz. “Rationalisation and design of molecular recognition : computational and experimental approaches.” 2013. Web. 08 May 2021.

Vancouver:

Flores Michel L. Rationalisation and design of molecular recognition : computational and experimental approaches. [Internet] [Doctoral dissertation]. University of Manchester; 2013. [cited 2021 May 08]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/rationalisation-and-design-of-molecular-recognition-computational-and-experimental-approaches(0bcfe73a-bee9-45db-aa43-90b742ccb9fd).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.626882.

Council of Science Editors:

Flores Michel L. Rationalisation and design of molecular recognition : computational and experimental approaches. [Doctoral Dissertation]. University of Manchester; 2013. Available from: https://www.research.manchester.ac.uk/portal/en/theses/rationalisation-and-design-of-molecular-recognition-computational-and-experimental-approaches(0bcfe73a-bee9-45db-aa43-90b742ccb9fd).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.626882


Clemson University

7. Brice, Allyn. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.

Degree: PhD, Physical Chemistry, 2011, Clemson University

  Glycosylase enzymes initiate the process of base excision repair (BER) in order to prevent the irreversible modification of the genome. In the BER process… (more)

Subjects/Keywords: Base Flipping; CHARMM; Generalized Born; Glycosylase; MM/PBSA; Umbrella Sampling; Physical Chemistry

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Brice, A. (2011). A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. (Doctoral Dissertation). Clemson University. Retrieved from https://tigerprints.clemson.edu/all_dissertations/845

Chicago Manual of Style (16th Edition):

Brice, Allyn. “A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.” 2011. Doctoral Dissertation, Clemson University. Accessed May 08, 2021. https://tigerprints.clemson.edu/all_dissertations/845.

MLA Handbook (7th Edition):

Brice, Allyn. “A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.” 2011. Web. 08 May 2021.

Vancouver:

Brice A. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. [Internet] [Doctoral dissertation]. Clemson University; 2011. [cited 2021 May 08]. Available from: https://tigerprints.clemson.edu/all_dissertations/845.

Council of Science Editors:

Brice A. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. [Doctoral Dissertation]. Clemson University; 2011. Available from: https://tigerprints.clemson.edu/all_dissertations/845


Mississippi State University

8. Bhavaraju, Manikanthan. The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates.

Degree: PhD, Chemistry, 2013, Mississippi State University

  The enzymes acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) are inhibited by nerve agents such as sarin and tabun. In general, the inhibited enzymes are reactivated… (more)

Subjects/Keywords: neutral oximes; normal mode analyses; chloropyrifos-oxon; MM-PBSA; MM-GBSA; thermodynamic integration; BChE; AChE; monopyridinium oximes

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Bhavaraju, M. (2013). The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates. (Doctoral Dissertation). Mississippi State University. Retrieved from http://sun.library.msstate.edu/ETD-db/theses/available/etd-10302013-124736/ ;

Chicago Manual of Style (16th Edition):

Bhavaraju, Manikanthan. “The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates.” 2013. Doctoral Dissertation, Mississippi State University. Accessed May 08, 2021. http://sun.library.msstate.edu/ETD-db/theses/available/etd-10302013-124736/ ;.

MLA Handbook (7th Edition):

Bhavaraju, Manikanthan. “The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates.” 2013. Web. 08 May 2021.

Vancouver:

Bhavaraju M. The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates. [Internet] [Doctoral dissertation]. Mississippi State University; 2013. [cited 2021 May 08]. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-10302013-124736/ ;.

Council of Science Editors:

Bhavaraju M. The mechanism by which oximes reactivate cholinesterases inhibited by organophosphates. [Doctoral Dissertation]. Mississippi State University; 2013. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-10302013-124736/ ;


University of Georgia

9. Barnes, Jarrod Wesley. Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex.

Degree: 2014, University of Georgia

 The endopolygalacturonase II enzyme from A. niger was studied with an octameric fragment of -1,4-D-polygalacturonic acid. We present an approach to modeling the complex using… (more)

Subjects/Keywords: Molecular Dynamics; Solvent accessible surface area; Amide exchange; Endopolygalacturonase II; MM-GBSA; MM-PBSA; Site-directed mutagenesis; and Alanine scanning

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Barnes, J. W. (2014). Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/22056

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Barnes, Jarrod Wesley. “Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex.” 2014. Thesis, University of Georgia. Accessed May 08, 2021. http://hdl.handle.net/10724/22056.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Barnes, Jarrod Wesley. “Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex.” 2014. Web. 08 May 2021.

Vancouver:

Barnes JW. Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 08]. Available from: http://hdl.handle.net/10724/22056.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Barnes JW. Molecular dynamics simulation of the endopolygalacturonase II – octagalacturonate complex. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/22056

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

10. Tzoupis, Haralambos. Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης.

Degree: 2014, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

Acquired immunodeficiency syndrome (AIDS) and hypertension present a public health challenge worldwide. Hitherto, more than 27 million people have died from HIV-1 infection (UNAIDS). Also,… (more)

Subjects/Keywords: Μοριακή δυναμική; HIV-1 πρωτεάση; Ρενίνη; Υπέρταση; Molecular dynamics; MM-PBSA; HIV-1 protease; AIDS; Renin; Hypertension

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Tzoupis, H. (2014). Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/42598

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Tzoupis, Haralambos. “Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης.” 2014. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed May 08, 2021. http://hdl.handle.net/10442/hedi/42598.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Tzoupis, Haralambos. “Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης.” 2014. Web. 08 May 2021.

Vancouver:

Tzoupis H. Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2014. [cited 2021 May 08]. Available from: http://hdl.handle.net/10442/hedi/42598.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Tzoupis H. Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2014. Available from: http://hdl.handle.net/10442/hedi/42598

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Notre Dame

11. Ashley Elizabeth Ferraro. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.

Degree: Chemistry and Biochemistry, 2012, University of Notre Dame

  With the increasing strength of computational resources, computational drug design methodologies have been used as tools in the identification of lead molecules for drug… (more)

Subjects/Keywords: T-ALL; MM/PBSA; selectie binders; homology modeling; docking; molecular dynamics; SAHM; small molecule antagonists; peptide antagonists

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ferraro, A. E. (2012). The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/5x21td98j1p

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Ferraro, Ashley Elizabeth. “The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.” 2012. Thesis, University of Notre Dame. Accessed May 08, 2021. https://curate.nd.edu/show/5x21td98j1p.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Ferraro, Ashley Elizabeth. “The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.” 2012. Web. 08 May 2021.

Vancouver:

Ferraro AE. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. [Internet] [Thesis]. University of Notre Dame; 2012. [cited 2021 May 08]. Available from: https://curate.nd.edu/show/5x21td98j1p.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Ferraro AE. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. [Thesis]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/5x21td98j1p

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Georgia State University

12. Xu, Xiaojun. Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes.

Degree: PhD, Chemistry, 2014, Georgia State University

  DNA sliding clamps are structurally conservative toroid-shape proteins that encircle and slide along DNA, serving as scaffold for other functional enzymes to act on… (more)

Subjects/Keywords: DNA replication/repair; Sliding clamp; Proliferating cell nuclear antigen (PCNA); Molecular Dynamics (MD); MM/PBSA; Small angle X-ray scattering (SAXS)

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Xu, X. (2014). Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes. (Doctoral Dissertation). Georgia State University. Retrieved from https://scholarworks.gsu.edu/chemistry_diss/90

Chicago Manual of Style (16th Edition):

Xu, Xiaojun. “Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes.” 2014. Doctoral Dissertation, Georgia State University. Accessed May 08, 2021. https://scholarworks.gsu.edu/chemistry_diss/90.

MLA Handbook (7th Edition):

Xu, Xiaojun. “Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes.” 2014. Web. 08 May 2021.

Vancouver:

Xu X. Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes. [Internet] [Doctoral dissertation]. Georgia State University; 2014. [cited 2021 May 08]. Available from: https://scholarworks.gsu.edu/chemistry_diss/90.

Council of Science Editors:

Xu X. Modeling Assemblies and Interactions at the Replication Fork: Sliding Clamps and Clamp Interacting Enzymes. [Doctoral Dissertation]. Georgia State University; 2014. Available from: https://scholarworks.gsu.edu/chemistry_diss/90


University of Lund

13. Genheden, Samuel. On the estimation of ligand binding affinities.

Degree: 2012, University of Lund

 A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs… (more)

Subjects/Keywords: Theoretical Chemistry; binding affinities protein-ligand complexes; host-guest complexes; MM/GBSA; MM/PBSA; LIE; PDLD/s-LRA; alchemical methods; sampling; solvation; drug design

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Genheden, S. (2012). On the estimation of ligand binding affinities. (Doctoral Dissertation). University of Lund. Retrieved from https://lup.lub.lu.se/record/2295085 ; https://portal.research.lu.se/ws/files/5493150/3125454.pdf

Chicago Manual of Style (16th Edition):

Genheden, Samuel. “On the estimation of ligand binding affinities.” 2012. Doctoral Dissertation, University of Lund. Accessed May 08, 2021. https://lup.lub.lu.se/record/2295085 ; https://portal.research.lu.se/ws/files/5493150/3125454.pdf.

MLA Handbook (7th Edition):

Genheden, Samuel. “On the estimation of ligand binding affinities.” 2012. Web. 08 May 2021.

Vancouver:

Genheden S. On the estimation of ligand binding affinities. [Internet] [Doctoral dissertation]. University of Lund; 2012. [cited 2021 May 08]. Available from: https://lup.lub.lu.se/record/2295085 ; https://portal.research.lu.se/ws/files/5493150/3125454.pdf.

Council of Science Editors:

Genheden S. On the estimation of ligand binding affinities. [Doctoral Dissertation]. University of Lund; 2012. Available from: https://lup.lub.lu.se/record/2295085 ; https://portal.research.lu.se/ws/files/5493150/3125454.pdf

14. Shuyi Cao (545582). Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease.

Degree: 2014, University of Illinois – Chicago

 Severe Acute Respiratory Syndrome (SARS) is a contagious viral disease that has a high mortality rate. The Papain-Like protease (PLpro) is an essential enzyme involved… (more)

Subjects/Keywords: Uncategorized; SARS-CoV; MERS-CoV; Hot spot analysis; MM/PBSA

…Root mean square fluctuation MM/PBSA Molecular Mechanics/Poisson-Boltzmann Surface Area… …conformations for MM/PBSA calculation. Three different conformations in each binding site were… …simulations and subsequent MM/PBSA calculations used to predict binding free energies were performed… …performed in NPT ensemble without positional restraint for 20ns. 3.2.3 MM/PBSA The python script… …MMPBSA.py, included in AmberTools v1.5, was used to perform the MM/PBSA calculations. The first… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

(545582), S. C. (2014). Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/11233

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

(545582), Shuyi Cao. “Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease.” 2014. Thesis, University of Illinois – Chicago. Accessed May 08, 2021. http://hdl.handle.net/10027/11233.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

(545582), Shuyi Cao. “Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease.” 2014. Web. 08 May 2021.

Vancouver:

(545582) SC. Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease. [Internet] [Thesis]. University of Illinois – Chicago; 2014. [cited 2021 May 08]. Available from: http://hdl.handle.net/10027/11233.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

(545582) SC. Computational Analysis of Synergistic Inhibitors of the Papain-Like Protease. [Thesis]. University of Illinois – Chicago; 2014. Available from: http://hdl.handle.net/10027/11233

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Georgia

15. Wang, Xiaocong. Modeling carbohydrates and their interactions with proteins.

Degree: 2016, University of Georgia

 Carbohydrates are ubiquitously expressed at cell surfaces and involved in various cellular interactions. Understanding the shapes and dynamic properties of carbohydrates advances our knowledge of… (more)

Subjects/Keywords: Carbohydrate; Force field; Molecular dynamics simulation; 3D structure; Furanoses; Ring conformation; Anomeric effect; Pseudorotation; GLYCAM; AMBER; NMR; Scalar 3J-coupling constants; Glycan-protein interaction; MM/GBSA; MM/PBSA; Binding free energy; Sulfate fucan; Hydrogen bond; P-Selectin; Drug design.

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Wang, X. (2016). Modeling carbohydrates and their interactions with proteins. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/35483"

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Wang, Xiaocong. “Modeling carbohydrates and their interactions with proteins.” 2016. Thesis, University of Georgia. Accessed May 08, 2021. http://hdl.handle.net/10724/35483".

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Wang, Xiaocong. “Modeling carbohydrates and their interactions with proteins.” 2016. Web. 08 May 2021.

Vancouver:

Wang X. Modeling carbohydrates and their interactions with proteins. [Internet] [Thesis]. University of Georgia; 2016. [cited 2021 May 08]. Available from: http://hdl.handle.net/10724/35483".

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Wang X. Modeling carbohydrates and their interactions with proteins. [Thesis]. University of Georgia; 2016. Available from: http://hdl.handle.net/10724/35483"

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

16. Krebs, Fanny. Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis.

Degree: Docteur es, Chimie, 2016, Université de Strasbourg

La thèse porte sur l’étude des 2 premières enzymes de la voie du MEP: la DXS et DXR. La voie du MEP conduit à la… (more)

Subjects/Keywords: MEP; DXR; Modélisation moléculaire; MM/PBSA; Docking; GAP; Dynamique moléculaire; MEP; DXR; Molecular modeling; MM/PBSA; Docking; GAP; Molecular dynamics; 541.2; 547.7

…153 B.3. Simulations de dynamique moléculaire et d’analyses MM/PBSA… …160 D.1. Résultats et discussion des analyses MM/PBSA… …161 D.2. Résumé des analyses MM/PBSA… …186 C.3. Etudes MM/PBSA… …260 C. Etudes d’affinité par analyses MM/PBSA… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Krebs, F. (2016). Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis. (Doctoral Dissertation). Université de Strasbourg. Retrieved from http://www.theses.fr/2016STRAF059

Chicago Manual of Style (16th Edition):

Krebs, Fanny. “Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis.” 2016. Doctoral Dissertation, Université de Strasbourg. Accessed May 08, 2021. http://www.theses.fr/2016STRAF059.

MLA Handbook (7th Edition):

Krebs, Fanny. “Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis.” 2016. Web. 08 May 2021.

Vancouver:

Krebs F. Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis. [Internet] [Doctoral dissertation]. Université de Strasbourg; 2016. [cited 2021 May 08]. Available from: http://www.theses.fr/2016STRAF059.

Council of Science Editors:

Krebs F. Etudes in silico et expérimentale de la DXR & synthèse de D- et L-GAP énantiomériquement purs : In silico and experimental studies of the DXR & enantiomerically pur D- and L-GAP synthesis. [Doctoral Dissertation]. Université de Strasbourg; 2016. Available from: http://www.theses.fr/2016STRAF059


University of Lund

17. Bhakat, Soumendranath. Molecular Recognition and Conformational Dynamics in Macromolecules.

Degree: 2020, University of Lund

 Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug… (more)

Subjects/Keywords: Physical Chemistry; Protein, ligand, host-guet, funnel metadynamics, MM/PBSA, well-tempered metadynamics, collective variable, tyrosine, aspartic protease, local fluctuations, hydrogen exchange, time-lagged independent component analysis, principal component analysis, parallel-tempering

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Bhakat, S. (2020). Molecular Recognition and Conformational Dynamics in Macromolecules. (Doctoral Dissertation). University of Lund. Retrieved from https://lup.lub.lu.se/record/b9533572-e773-4eb8-9a24-cb23df1546a9 ; https://portal.research.lu.se/ws/files/79071197/File_for_uploading_Soumendranath_B.pdf

Chicago Manual of Style (16th Edition):

Bhakat, Soumendranath. “Molecular Recognition and Conformational Dynamics in Macromolecules.” 2020. Doctoral Dissertation, University of Lund. Accessed May 08, 2021. https://lup.lub.lu.se/record/b9533572-e773-4eb8-9a24-cb23df1546a9 ; https://portal.research.lu.se/ws/files/79071197/File_for_uploading_Soumendranath_B.pdf.

MLA Handbook (7th Edition):

Bhakat, Soumendranath. “Molecular Recognition and Conformational Dynamics in Macromolecules.” 2020. Web. 08 May 2021.

Vancouver:

Bhakat S. Molecular Recognition and Conformational Dynamics in Macromolecules. [Internet] [Doctoral dissertation]. University of Lund; 2020. [cited 2021 May 08]. Available from: https://lup.lub.lu.se/record/b9533572-e773-4eb8-9a24-cb23df1546a9 ; https://portal.research.lu.se/ws/files/79071197/File_for_uploading_Soumendranath_B.pdf.

Council of Science Editors:

Bhakat S. Molecular Recognition and Conformational Dynamics in Macromolecules. [Doctoral Dissertation]. University of Lund; 2020. Available from: https://lup.lub.lu.se/record/b9533572-e773-4eb8-9a24-cb23df1546a9 ; https://portal.research.lu.se/ws/files/79071197/File_for_uploading_Soumendranath_B.pdf

18. Flores Michel, Luz. Rationalisation and design of molecular recognition: computational and experimental approaches.

Degree: 2013, University of Manchester

 Molecular recognition is essential to all biological interactions and processes. Knowledge of the structural basis of recognition offers a powerful mechanism for understanding, predicting and… (more)

Subjects/Keywords: Molecular recognition; PI3K; Molecular Dynamics; MM-PBSA; Fluorescent probes; GFP; FRET

…using MM-PBSA for the PI3Kγ complexes. …. 155 Part II: Synthesis of Novel… …MM molecular mechanics MM-PBSA molecular mechanics-Poisson Boltzmann surface area m.p… …155 Table 5.9: QM and MM energetic analysis and binding free energy calculations calculated… …Boltzmann PBSA Poisson Boltzmann surface area PCT photoinduced tharge transfer PDP protein… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Flores Michel, L. (2013). Rationalisation and design of molecular recognition: computational and experimental approaches. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:197817

Chicago Manual of Style (16th Edition):

Flores Michel, Luz. “Rationalisation and design of molecular recognition: computational and experimental approaches.” 2013. Doctoral Dissertation, University of Manchester. Accessed May 08, 2021. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:197817.

MLA Handbook (7th Edition):

Flores Michel, Luz. “Rationalisation and design of molecular recognition: computational and experimental approaches.” 2013. Web. 08 May 2021.

Vancouver:

Flores Michel L. Rationalisation and design of molecular recognition: computational and experimental approaches. [Internet] [Doctoral dissertation]. University of Manchester; 2013. [cited 2021 May 08]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:197817.

Council of Science Editors:

Flores Michel L. Rationalisation and design of molecular recognition: computational and experimental approaches. [Doctoral Dissertation]. University of Manchester; 2013. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:197817

.