Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics (Q42756318)

6 November 2017

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics (English)

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6 November 2017

3

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6 November 2017

4

Helmut Grubmüller

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6 November 2017

Serena Donnini

1

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PMC publication ID

3114466

6 November 2017

Florian Tegeler

series ordinal

2

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6 November 2017

25 April 2011

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Journal of Chemical Theory and Computation

6 November 2017

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6 November 2017

7

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6 November 2017

6

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6 November 2017

1962-1978

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Predicting pKa values with continuous constant pH molecular dynamics

6 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Conformational relaxation and water penetration coupled to ionization of internal groups in proteins

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Structural basis for the function and inhibition of an influenza virus proton channel

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Structure and mechanism of the M2 proton channel of influenza A virus

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

A zinc-binding region in Vif binds Cul5 and determines cullin selection

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Probing ion-channel pores one proton at a time

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

GROMACS: fast, flexible, and free

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Constant pH molecular dynamics with proton tautomerism

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Protein folding and misfolding

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Cytosolic pH regulates root water transport during anoxic stress through gating of aquaporins

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Free energy simulations come of age: protein-ligand recognition

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Viral fusion peptides: a tool set to disrupt and connect biological membranes

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

A Novel View of pH Titration in Biomolecules†

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

1H-NMR study on the tautomerism of the imidazole ring of histidine residues. I. Microscopic pK values and molar ratios of tautomers in histidine-containing peptides

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

The structure and function of the hemagglutinin membrane glycoprotein of influenza virus

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Crystallographic analysis of the complex between triosephosphate isomerase and 2-phosphoglycolate at 2.5-A resolution: implications for catalysis

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

pK values of the ionizable groups of proteins

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

A multistate empirical valence bond description of protonatable amino acids

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Structural reorganization of the copper binding site involving Thr15 of mavicyanin from Cucurbita pepo medullosa (zucchini) upon reduction.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Constant pH molecular dynamics in generalized Born implicit solvent

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Electrostatic models for computing protonation and redox equilibria in proteins.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3114466

Implications of a fusion peptide structure

16 August 2018

1 reference

12 December 2020

Constant-pH molecular dynamics using continuous titration coordinates

1 reference

12 December 2020

A polarizable multistate empirical valence bond model for proton transport in aqueous solution

1 reference

12 December 2020

Large contributions of coupled protonation equilibria to the observed enthalpy and heat capacity changes for ssDNA binding to Escherichia coli SSB protein

1 reference

12 December 2020

Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics

1 reference

12 December 2020

Theoretical investigation of the behavior of titratable groups in proteins

1 reference

12 December 2020

Primary steps of pH-dependent insulin aggregation kinetics are governed by conformational flexibility

1 reference

12 December 2020

Guidelines for NMR measurements for determination of high and low pKa values (IUPAC Technical Report)

1 reference

20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC200678030663

Identifiers

DOI

10.1021/CT200061R

1 reference

6 November 2017

1 reference

PMC publication ID

3114466

6 November 2017

PubMed publication ID

21687785

1 reference

PMC publication ID

3114466