The many roles of computation in drug discovery
WL Jorgensen - Science, 2004 - science.org
The Many Roles of Computation in Drug Discovery | Science news careers commentary
Journals Science Science brought to you byGoogle Indexer Log in science science …
Journals Science Science brought to you byGoogle Indexer Log in science science …
Molecular recognition and docking algorithms
N Brooijmans, ID Kuntz - Annual review of biophysics and …, 2003 - annualreviews.org
▪ Abstract Molecular docking is an invaluable tool in modern drug discovery. This review
focuses on methodological developments relevant to the field of molecular docking. The …
focuses on methodological developments relevant to the field of molecular docking. The …
[HTML][HTML] A fast and high-quality charge model for the next generation general AMBER force field
The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
Calculation of protein-ligand binding affinities
Accurate methods of computing the affinity of a small molecule with a protein are needed to
speed the discovery of new medications and biological probes. This paper reviews physics …
speed the discovery of new medications and biological probes. This paper reviews physics …
Fast, accurate, and reliable protocols for routine calculations of protein–ligand binding affinities in drug design projects using AMBER GPU-TI with ff14SB/GAFF
Accurate prediction of the absolute or relative protein–ligand binding affinity is one of the
major tasks in computer-aided drug design projects, especially in the stage of lead …
major tasks in computer-aided drug design projects, especially in the stage of lead …
ABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutions
A new implicit solvation model for use in Monte Carlo simulations of polypeptides is
introduced. The model is termed ABSINTH for self‐Assembly of Biomolecules Studied by an …
introduced. The model is termed ABSINTH for self‐Assembly of Biomolecules Studied by an …
Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high‐resolution modeling
E Gallicchio, RM Levy - Journal of computational chemistry, 2004 - Wiley Online Library
We have developed an implicit solvent effective potential (AGBNP) that is suitable for
molecular dynamics simulations and high-resolution modeling. It is based on a novel …
molecular dynamics simulations and high-resolution modeling. It is based on a novel …
On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute− solvent interaction energy
RM Levy, LY Zhang, E Gallicchio… - Journal of the American …, 2003 - ACS Publications
Implicit solvent hydration free energy models are an important component of most modern
computational methods aimed at protein structure prediction, binding affinity prediction, and …
computational methods aimed at protein structure prediction, binding affinity prediction, and …
Free energy landscape of protein folding in water: explicit vs. implicit solvent
R Zhou - Proteins: Structure, Function, and Bioinformatics, 2003 - Wiley Online Library
Abstract The Generalized Born (GB) continuum solvent model is arguably the most widely
used implicit solvent model in protein folding and protein structure prediction simulations; …
used implicit solvent model in protein folding and protein structure prediction simulations; …