(Q51118133)

30 March 2018

title

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies (English)

1 reference

30 March 2018

0 references

4

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30 March 2018

Martin Stroet

object named as

Martin Stroet

series ordinal

2

0 references

Alpeshkumar K Malde

object named as

Alpeshkumar K Malde

series ordinal

3

0 references

author name string

Katarzyna B Koziara

series ordinal

1

1 reference

30 March 2018

publication date

30 January 2014

1 reference

30 March 2018

Journal of Computer - Aided Molecular Design

published in

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30 March 2018

volume

28

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30 March 2018

issue

3

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30 March 2018

page(s)

221-233

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30 March 2018

Structure-based drug design: progress, results and challenges

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Increasing the precision of comparative models with YASARA NOVA-a self-parameterizing force field

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

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CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

21 January 2018

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CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

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GROMACS: fast, flexible, and free

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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

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Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

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Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.

21 January 2018

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An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

21 January 2018

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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

21 January 2018

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The Protein Data Bank

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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Optimization of parameters for semiempirical methods I. Method

21 January 2018

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Charge group partitioning in biomolecular simulation

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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The SAMPL2 blind prediction challenge: introduction and overview

21 January 2018

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Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

21 January 2018

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Molecular dynamics with coupling to an external bath

21 January 2018

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A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24477799

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24477799

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-014-9713-7

1 reference

30 March 2018

journals/jcamd/KoziaraSMM14

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

30 March 2018