(Q36972606)

17 August 2017

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus (English)

1 reference

17 August 2017

3

William L Jorgensen

1 reference

17 August 2017

1

Ivan Tubert-Brohman

1 reference

Cristiano Ruch Werneck Guimarães

17 August 2017

PMC publication ID

2582878

series ordinal

2

object named as

Cristiano Ruch Werneck Guimarães

1 reference

17 August 2017

1 January 2005

1 reference

Journal of Chemical Theory and Computation

17 August 2017

1 reference

17 August 2017

1

1 reference

17 August 2017

5

1 reference

17 August 2017

817-823

1 reference

AM1* parameters for phosphorus, sulfur and chlorine

17 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

New developments in applying quantum mechanics to proteins.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

MOPAC: a semiempirical molecular orbital program

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Steric retardation of SN2 reactions in the gas phase and solution

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2582878

Enthalpies of formation from B3LYP calculations

4 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19011692

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19011692

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19011692

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT0500287

1 reference

17 August 2017

1 reference

PMC publication ID

2582878

17 August 2017

PubMed publication ID

19011692

1 reference

PMC publication ID

2582878