Call for Papers

Article List

Editorial (Thematic Issue: Advances in Computational Structure Based Drug Discovery)
[ Vol. 20 , Issue. 20 ]
Author(s): Gergely Toth and Nicolas Moitessier
Pages: 3265-3265 (1)
Solvation Models: Theory and Validation
[ Vol. 20 , Issue. 20 ]
Author(s): Enrico O. Purisima and Traian Sulea
Pages: 3266-3280 (15)
Molecular Mechanics
[ Vol. 20 , Issue. 20 ]
Author(s): Kenno Vanommeslaeghe, Olgun Guvench and Alexander D. MacKerell Jr.
Pages: 3281-3292 (12)
Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
[ Vol. 20 , Issue. 20 ]
Author(s): Richard A. Bryce and Ian H. Hillier
Pages: 3293-3302 (10)
Conformational Sampling Techniques
[ Vol. 20 , Issue. 20 ]
Author(s): Marcus P. D. Hatfield and Sandor Lovas
Pages: 3303-3313 (11)
Strategies for Small Molecule Library Design
[ Vol. 20 , Issue. 20 ]
Author(s): David W. Sheppard, Michael J. Lipkin, C. John Harris, Cornel Catana and Pieter F.W. Stouten
Pages: 3314-3322 (9)
Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design
[ Vol. 20 , Issue. 20 ]
Author(s): M. Rami Reddy, C. Ravikumar Reddy, R. S. Rathore, Mark D. Erion, P. Aparoy, R. Nageswara Reddy and P. Reddanna
Pages: 3323-3337 (15)
Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 1. The Theory
[ Vol. 20 , Issue. 20 ]
Author(s): Nathanael Weill, Eric Therrien, Valerie Campagna-Slater and Nicolas Moitessier
Pages: 3338-3359 (22)
Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications
[ Vol. 20 , Issue. 20 ]
Author(s): Valerie Campagna-Slater, Eric Therrien, Nathanael Weill and Nicolas Moitessier
Pages: 3360-3372 (13)
Structure-Based β-Secretase (BACE1) Inhibitors
[ Vol. 20 , Issue. 20 ]
Author(s): Timea Polgar and Gyorgy M. Keseru
Pages: 3373-3379 (7)
Impact of Computational Structure-based Methods on Drug Discovery
[ Vol. 20 , Issue. 20 ]
Author(s): Charles H. Reynolds
Pages: 3380-3386 (7)