Thermodynamic integration to predict host-guest binding affinities (Q33961846)

30 July 2017

title

Thermodynamic integration to predict host-guest binding affinities (English)

1 reference

30 July 2017

5

J Andrew McCammon

1 reference

30 July 2017

Morgan Lawrenz

1

1 reference

30 July 2017

Jeff Wereszczynski

series ordinal

2

1 reference

30 July 2017

Juan Manuel Ortiz-Sánchez

series ordinal

3

1 reference

30 July 2017

Sara E Nichols

series ordinal

4

1 reference

30 July 2017

publication date

16 February 2012

1 reference

Journal of Computer - Aided Molecular Design

30 July 2017

published in

1 reference

30 July 2017

volume

26

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30 July 2017

issue

5

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30 July 2017

page(s)

569-576

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

30 July 2017

cites work

1 reference

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5 July 2018

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Basic ingredients of free energy calculations: a review

5 July 2018

1 reference

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Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir

5 July 2018

1 reference

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Host-guest complexes with protein-ligand-like affinities: computational analysis and design

5 July 2018

1 reference

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Calculation of protein-ligand binding affinities.

5 July 2018

1 reference

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

5 July 2018

1 reference

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Scalable molecular dynamics with NAMD

5 July 2018

1 reference

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Direct calculation of the binding free energies of FKBP ligands

5 July 2018

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Development and testing of a general amber force field

5 July 2018

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The many roles of computation in drug discovery

5 July 2018

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

5 July 2018

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

5 July 2018

1 reference

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

5 July 2018

1 reference

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VMD: visual molecular dynamics

5 July 2018

1 reference

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Free energy via molecular simulation: applications to chemical and biomolecular systems

5 July 2018

1 reference

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Good practices in free-energy calculations

5 July 2018

1 reference

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Acyclic cucurbit[n]uril congeners are high affinity hosts

21 January 2018

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Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

21 January 2018

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

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

21 January 2018

1 reference

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Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations

21 January 2018

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

21 January 2018

1 reference

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Free Energy of Ionic Hydration

21 January 2018

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Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic Ligands

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22350568

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A Note on the Standard State's Binding Free Energy

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22350568

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-012-9542-5

1 reference

journals/jcamd/LawrenzWONM12

30 July 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

30 July 2017

1 reference