(Q38636305)

5 September 2017

Soft-core potentials in thermodynamic integration: comparing one- and two-step transformations (English)

1 reference

5 September 2017

Thomas Steinbrecher

1

1 reference

5 September 2017

InSuk Joung

series ordinal

2

1 reference

5 September 2017

David A Case

series ordinal

3

1 reference

5 September 2017

27 August 2011

1 reference

Journal of Computational Chemistry

5 September 2017

1 reference

5 September 2017

32

1 reference

5 September 2017

15

1 reference

5 September 2017

3253-3263

1 reference

Statistically optimal analysis of samples from multiple equilibrium states

5 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Towards predictive ligand design with free-energy based computational methods?

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Development and testing of a general amber force field

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Free energy calculations and ligand binding

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Hamiltonian replica exchange molecular dynamics using soft-core interactions

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3187911

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

31 August 2018

1 reference

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

21 January 2018

1 reference

Stochastic Problems in Physics and Astronomy

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

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

Characterization of the TIP4P-Ew water model: vapor pressure and boiling point

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21953558

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21953558

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.21909

1 reference

journals/jcc/SteinbrecherJC11

5 September 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

5 September 2017

PubMed publication ID

21953558

1 reference