SwissParam: A fast force field generation tool for small organic molecules

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock

(2010) Vincent Zoete et al.   JOURNAL OF MOLECULAR RECOGNITION

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

Discovery of Plasmepsin Inhibitors by Fragment-Based Docking and Consensus Scoring

(2009) Ran Friedman et al.   ChemMedChem

Rational drug design

(2009) Soma Mandal et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Docking, virtual high throughput screening and in silico fragment-based drug design

(2009) Vincent Zoete et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Validating CHARMM Parameters and Exploring Charge Distribution Rules in Structure-Based Drug Design

(2009) Jennifer L. Knight et al.   Journal of Chemical Theory and Computation

Blind docking of 260 protein-ligand complexes with EADock 2.0

(2009) Aurélien Grosdidier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of a Non-Peptidic Inhibitor of West Nile Virus NS3 Protease by High-Throughput Docking

(2009) Dariusz Ekonomiuk et al.   PLoS Neglected Tropical Diseases

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Discovery of Kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model

(2008) Peter Kolb et al.   JOURNAL OF MEDICINAL CHEMISTRY

Current topics in computer‐aided drug design

(2008) Carlton A. Taft et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

FACTS: Fast analytical continuum treatment of solvation

(2007) Urs Haberthür et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach

(2006) I.M. Kapetanovic   CHEMICO-BIOLOGICAL INTERACTIONS