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1.
Identification of alternative binding sites for inhibitors of HIV-1 ribonuclease H through comparative analysis of virtual enrichment studies.
J Chem Inf Model
; 51(8): 1986-98, 2011 Aug 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-21714567
2.
Temperature weighted histogram analysis method, replica exchange, and transition paths.
J Phys Chem B
; 109(14): 6722-31, 2005 Apr 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-16851756
3.
Free energy surfaces of beta-hairpin and alpha-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model.
Proteins
; 56(2): 310-21, 2004 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-15211514
4.
Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all-atom force field and the Surface Generalized Born solvent model.
Proteins
; 48(2): 404-22, 2002 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-12112706
5.
Conformational landscape of the human immunodeficiency virus type 1 reverse transcriptase non-nucleoside inhibitor binding pocket: lessons for inhibitor design from a cluster analysis of many crystal structures.
J Med Chem
; 52(20): 6413-20, 2009 Oct 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-19827836
6.
Prediction of Protein Loop Conformations using the AGBNP Implicit Solvent Model and Torsion Angle Sampling.
J Chem Theory Comput
; 4(5): 855-868, 2008.
Artículo
en Inglés
| MEDLINE | ID: mdl-18787648
7.
Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets.
J Chem Inf Model
; 47(4): 1599-608, 2007.
Artículo
en Inglés
| MEDLINE | ID: mdl-17585856
8.
Protein folding pathways from replica exchange simulations and a kinetic network model.
Proc Natl Acad Sci U S A
; 102(19): 6801-6, 2005 May 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-15800044
9.
Integrated Modeling Program, Applied Chemical Theory (IMPACT).
J Comput Chem
; 26(16): 1752-80, 2005 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-16211539
10.
On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.
J Am Chem Soc
; 125(31): 9523-30, 2003 Aug 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-12889983
11.
Distinguishing among structural ensembles of the GB1 peptide: REMD simulations and NMR experiments.
J Am Chem Soc
; 129(16): 4858-9, 2007 Apr 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-17402734
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