(Q35013426)

5 August 2017

title

Accelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics (English)

1 reference

5 August 2017

3

J Andrew McCammon

1 reference

5 August 2017

Levi C T Pierce

1

1 reference

5 August 2017

Phineus R L Markwick

series ordinal

2

1 reference

5 August 2017

Nikos L Doltsinis

series ordinal

4

1 reference

5 August 2017

language of work or name

English

0 references

publication date

1 May 2011

1 reference

Journal of Chemical Physics

5 August 2017

published in

1 reference

5 August 2017

volume

134

1 reference

5 August 2017

issue

17

1 reference

5 August 2017

page(s)

174107

1 reference

Toward a unified representation of protein structural dynamics in solution.

5 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Functional dynamics of the folded ankyrin repeats of I kappa B alpha revealed by nuclear magnetic resonance

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Ras conformational switching: simulating nucleotide-dependent conformational transitions with accelerated molecular dynamics

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Application of the accelerated molecular dynamics simulations to the folding of a small protein

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Long-timescale simulation methods

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Exploring potential energy surfaces for chemical reactions: an overview of some practical methods

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Transition path sampling: throwing ropes over rough mountain passes, in the dark.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Generalized Gradient Approximation Made Simple

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Unified Approach for Molecular Dynamics and Density-Functional Theory

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Density-functional exchange-energy approximation with correct asymptotic behavior

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Novel methods of sampling phase space in the simulation of biological systems

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Essential dynamics of proteins

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3104043

Variational Transition State Theory

8 July 2018

1 reference

Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer.

21 January 2018

1 reference

Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules

21 January 2018

1 reference

Sampling of slow diffusive conformational transitions with accelerated molecular dynamics

21 January 2018

1 reference

Enhanced conformational space sampling improves the prediction of chemical shifts in proteins

21 January 2018

1 reference

Highly populated turn conformations in natively unfolded tau protein identified from residual dipolar couplings and molecular simulation.

21 January 2018

1 reference

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

21 January 2018

1 reference

'Dynamic Distance' Reaction Coordinate for Competing Bonds: Applications in Classical and Ab Initio Simulations.

21 January 2018

1 reference

Nonadiabatic Car-Parrinello molecular dynamics.

21 January 2018

1 reference

Trajectory surface hopping within linear response time-dependent density-functional theory.

21 January 2018

1 reference

Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

21 January 2018

1 reference

Current Status of Transition-State Theory

21 January 2018

1 reference

Singlet-triplet energy separation and barrier for ring closure for trimethylenemethane and its complexes

21 January 2018

1 reference

Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test

21 January 2018

1 reference

Structural dynamics of protein backbone φ angles: extended molecular dynamics simulations versus experimental 3 J scalar couplings

21 January 2018

1 reference

Targeted molecular dynamics: a new approach for searching pathways of conformational transitions

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21548673

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Efficient pseudopotentials for plane-wave calculations

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21548673

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.3581093

1 reference

5 August 2017

1 reference

5 August 2017

1 reference