(Q37411723)

20 August 2017

Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations (English)

1 reference

20 August 2017

Han Zheng

1

1 reference

20 August 2017

Shenglong Wang

series ordinal

2

1 reference

20 August 2017

Yingkai Zhang

series ordinal

3

1 reference

20 August 2017

1 December 2009

1 reference

Journal of Computational Chemistry

20 August 2017

1 reference

20 August 2017

30

1 reference

20 August 2017

16

1 reference

20 August 2017

2706-2711

1 reference

QM/MM methods for biomolecular systems

20 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Determination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics 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=2773245

How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Modelling enzyme reaction mechanisms, specificity and catalysis.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Structure and catalytic mechanism of a SET domain protein methyltransferase

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Quantum mechanical methods for enzyme kinetics

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773245

Gas-phase ionic reactions: dynamics and mechanism of nucleophilic displacements

2 September 2018

1 reference

12 December 2020

Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution

1 reference

12 December 2020

Calculations on folding of segment B1 of streptococcal protein G

1 reference

12 December 2020

New Monte Carlo technique for studying phase transitions

1 reference

12 December 2020

A coupled reference interaction site model/molecular dynamics study of the potential of mean force curve of the SN2 Cl- + CH3Cl reaction in water

1 reference

12 December 2020

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

1 reference

12 December 2020

Optimized Monte Carlo data analysis

1 reference

12 December 2020

Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods

1 reference

12 December 2020

Identifiers

DOI

10.1002/JCC.21296

1 reference

20 August 2017

journals/jcc/ZhengWZ09

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

20 August 2017

PubMed publication ID

19399770

1 reference