(Q34565120)

3 August 2017

Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics (English)

1 reference

3 August 2017

2

Michael R Shirts

1 reference

3 August 2017

4

Vijay S Pande

1 reference

3 August 2017

Guha Jayachandran

1

1 reference

PubMed ID

16965051

3 August 2017

Sanghyun Park

series ordinal

3

1 reference

PubMed ID

16965051

3 August 2017

language of work or name

English

0 references

publication date

1 August 2006

1 reference

Journal of Chemical Physics

3 August 2017

1 reference

3 August 2017

125

1 reference

3 August 2017

8

1 reference

3 August 2017

084901

1 reference

Molecular dynamics simulations of biomolecules

3 August 2017

1 reference

Comparative study of several algorithms for flexible ligand docking

21 January 2018

1 reference

Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

21 January 2018

1 reference

Direct calculation of the binding free energies of FKBP ligands

21 January 2018

1 reference

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

Development and testing of a general amber force field

21 January 2018

1 reference

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

COMPUTING: Screen Savers of the World Unite!

21 January 2018

1 reference

The statistical-thermodynamic basis for computation of binding affinities: a critical review

21 January 2018

1 reference

Using path sampling to build better Markovian state models: predicting the folding rate and mechanism of a tryptophan zipper beta hairpin

21 January 2018

1 reference

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

21 January 2018

1 reference

Conformational sampling via a self-regulating effective energy surface.

21 January 2018

1 reference

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

21 January 2018

1 reference

GROMACS 3.0: a package for molecular simulation and trajectory analysis

21 January 2018

1 reference

Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2221680

1 reference

3 August 2017

1 reference

PubMed ID

16965051