Molecular simulation methods in drug discovery: a prospective outlook (Q39676629)

13 September 2017

title

Molecular simulation methods in drug discovery: a prospective outlook (English)

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13 September 2017

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Xavier Barril

1

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13 September 2017

F Javier Luque

series ordinal

2

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13 September 2017

publication date

8 December 2011

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Journal of Computer - Aided Molecular Design

13 September 2017

published in

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13 September 2017

volume

26

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13 September 2017

issue

1

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13 September 2017

page(s)

81-86

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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

13 September 2017

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Combining docking and molecular dynamic simulations in drug design

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Single-molecule pulling simulations can discern active from inactive enzyme inhibitors

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How many drug targets are there?

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Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database.

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Ligand Affinities Estimated by Quantum Chemical Calculations

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Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes

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A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

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Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

21 January 2018

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Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 2. Benchmark in the CSAR-2010 scoring exercise

21 January 2018

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Acceleration of a QM/MM-QMC simulation using GPU

21 January 2018

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12 December 2020

Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds

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12 December 2020

Critical review of the role of HTS in drug discovery

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12 December 2020

Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

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12 December 2020

Flexible docking in solution using metadynamics

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12 December 2020

Surviving the blockbuster syndrome

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12 December 2020

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

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12 December 2020

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design

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12 December 2020

Quantifying intermolecular interactions: guidelines for the molecular recognition toolbox

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12 December 2020

A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands

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12 December 2020

Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring

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12 December 2020

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software.

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12 December 2020

Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes

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12 December 2020

Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies

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12 December 2020

Quantum mechanical polarizable force field (QMPFF3): refinement and validation of the dispersion interaction for aromatic carbon

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12 December 2020

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations

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12 December 2020

10.1007/S10822-011-9506-1

Identifiers

DOI

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13 September 2017

DBLP publication ID

journals/jcamd/BarrilL12

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DBLP Dataset 2021-01-02

28 January 2021

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