Detalhe da pesquisa
1.
AutoMeKin2021: An open-source program for automated reaction discovery.
J Comput Chem
; 42(28): 2036-2048, 2021 10 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34387374
2.
Accuracy issues involved in modeling in vivo protein structures using PM7.
Proteins
; 83(8): 1427-35, 2015 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-25973843
3.
Insights into colour-tuning of chlorophyll optical response in green plants.
Phys Chem Chem Phys
; 17(40): 26599-606, 2015 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26250099
4.
A semiempirical method optimized for modeling proteins.
J Mol Model
; 29(9): 284, 2023 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37608199
5.
Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase.
Open Biol
; 13(1): 220287, 2023 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36629016
6.
An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.
J Mol Model
; 25(1): 7, 2018 Dec 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30588537
7.
An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin.
J Mol Model
; 23(5): 154, 2017 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-28378242
8.
A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.
J Mol Model
; 22(11): 259, 2016 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-27714533
9.
A comparison of X-ray and calculated structures of the enzyme MTH1.
J Mol Model
; 22(7): 168, 2016 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-27350386
10.
An approach to creating a more realistic working model from a protein data bank entry.
J Mol Model
; 21(1): 3, 2015 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-25605595
11.
Standards-based curation of a decade-old digital repository dataset of molecular information.
J Cheminform
; 7: 43, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-26322133
12.
Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes.
J Mol Model
; 20(3): 2159, 2014 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-24573500
13.
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.
J Mol Model
; 19(1): 1-32, 2013 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-23187683
14.
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.
J Chem Theory Comput
; 9(8): 3333-3341, 2013 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-24163641
15.
Application of the PM6 method to modeling proteins.
J Mol Model
; 15(7): 765-805, 2009 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-19066990
16.
Application of the PM6 method to modeling the solid state.
J Mol Model
; 14(6): 499-535, 2008 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-18449579
17.
Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.
J Mol Model
; 13(12): 1173-213, 2007 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-17828561
18.
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
J Comput Chem
; 27(10): 1101-11, 2006 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-16691568
19.
A global resource for computational chemistry.
J Mol Model
; 11(6): 532-41, 2005 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-16086187
20.
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation.
J Mol Model
; 10(1): 6-12, 2004 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-14655037