(Q30355668)

29 October 2017

On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions (English)

1 reference

29 October 2017

0 references

Edina Rosta

3

0 references

Arieh Warshel

series ordinal

4

object named as

Arieh Warshel

1 reference

29 October 2017

Marco Klähn

1

1 reference

PMCID

1514348

29 October 2017

Sonja Braun-Sand

series ordinal

2

1 reference

PMCID

1514348

29 October 2017

language of work or name

English

0 references

publication date

1 August 2005

1 reference

Journal of Physical Chemistry B

29 October 2017

1 reference

29 October 2017

109

1 reference

29 October 2017

15645-15650

1 reference

29 October 2017

32

1 reference

Computer simulations of protein functions: searching for the molecular origin of the replication fidelity of DNA polymerases

29 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Why does the Ras switch "break" by oncogenic mutations?

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Simulating enzyme reactions: challenges and perspectives

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

The Ras-RasGAP complex: structural basis for GTPase activation and its loss in oncogenic Ras mutants

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complex

26 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Essential role of histidine 84 in elongation factor Tu for the chemical step of GTP hydrolysis on the ribosome

26 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

26 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme

26 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1514348

Quantum mechanical calculations on biological systems

26 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16852982

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Fast solvent screening via quantum chemistry: COSMO-RS approach

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0521757

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0521757

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0521757

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP0521757

Identifiers

DOI

10.1021/JP0521757

1 reference

29 October 2017

1 reference

29 October 2017

1 reference

PMCID

1514348