"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis (Q36922436)

17 August 2017

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis (English)

1 reference

17 August 2017

Haibo Yu

4

0 references

Thomas Frauenheim

object named as

Thomas Frauenheim

6

0 references

Marcus Elstner

5

object named as

Marcus Elstner

1 reference

17 August 2017

7

Qiang Cui

1 reference

17 August 2017

Demian Riccardi

1

1 reference

17 August 2017

Peter König

2

1 reference

17 August 2017

Xavier Prat-Resina

3

1 reference

17 August 2017

language of work or name

English

0 references

publication date

1 December 2006

1 reference

Journal of the American Chemical Society

17 August 2017

1 reference

17 August 2017

128

1 reference

17 August 2017

50

1 reference

17 August 2017

16302-16311

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

17 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Computer simulation of proton solvation and transport in aqueous and biomolecular systems

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Structural and kinetic characterization of active-site histidine as a proton shuttle in catalysis by human carbonic anhydrase II

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based models

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

ELEMENTARY STEPS IN ENZYME REACTIONS (AS STUDIED BY RELAXATION SPECTROMETRY).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Structural clues to the mechanism of ion pumping in bacteriorhodopsin

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Computational studies of the gramicidin channel

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Structures and Proton-Pumping Strategies of Mitochondrial Respiratory Enzymes

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Structural and kinetic analysis of the chemical rescue of the proton transfer function of carbonic anhydrase II

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Marcus rate theory applied to enzymatic proton transfer

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Proton transfer in carbonic anhydrase measured by equilibrium isotope exchange

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Refined structure of human carbonic anhydrase II at 2.0 A resolution

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Computer simulation of the initial proton transfer step in human carbonic anhydrase I

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Role of histidine 64 in the catalytic mechanism of human carbonic anhydrase II studied with a site-specific mutant

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Simulating proton translocations in proteins: probing proton transfer pathways in the Rhodobacter sphaeroides reaction center

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Sequential proton transfer through water bridges in acid-base reactions.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Crystal structures of bR(D85S) favor a model of bacteriorhodopsin as a hydroxyl-ion pump

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Molecular basis of proton blockage in aquaporins

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2561195

A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method

4 December 2018

1 reference

12 December 2020

Molecular dynamics simulations of human carbonic anhydrase II: insight into experimental results and the role of solvation

1 reference

12 December 2020

Functional waters in intraprotein proton transfer monitored by FTIR difference spectroscopy

1 reference

12 December 2020

Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme

1 reference

12 December 2020

Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology

1 reference

12 December 2020

Identifiers

DOI

10.1021/JA065451J

1 reference

17 August 2017

1 reference

17 August 2017

PubMed publication ID

17165785

1 reference