Detalhe da pesquisa
1.
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Chem Rev
; 121(8): 4962-4998, 2021 04 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33788546
2.
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds.
J Phys Chem A
; 127(47): 9944-9958, 2023 Nov 30.
Artigo
Inglês
| MEDLINE | ID: mdl-37964533
3.
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments.
Phys Chem Chem Phys
; 24(19): 11931-11944, 2022 May 18.
Artigo
Inglês
| MEDLINE | ID: mdl-35521680
4.
GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems.
J Chem Phys
; 152(6): 064111, 2020 Feb 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32061226
5.
NWChem: Past, present, and future.
J Chem Phys
; 152(18): 184102, 2020 May 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32414274
6.
Retention of conformational entropy upon calmodulin binding to target peptides is driven by transient salt bridges.
Biophys J
; 103(7): 1576-84, 2012 Oct 03.
Artigo
Inglês
| MEDLINE | ID: mdl-23062350
7.
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
J Chem Theory Comput
; 18(6): 3549-3565, 2022 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-35640094
8.
Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation.
Proteins
; 74(2): 475-88, 2009 Feb 01.
Artigo
Inglês
| MEDLINE | ID: mdl-18655068
9.
Open "back door" in a molecular dynamics simulation of acetylcholinesterase.
Science
; 263(5151): 1276-8, 1994 Mar 04.
Artigo
Inglês
| MEDLINE | ID: mdl-8122110
10.
Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of Pseudomonas aeruginosa.
Biomacromolecules
; 9(1): 29-35, 2008 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-18067253
11.
Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.
J Phys Chem B
; 110(31): 15582-8, 2006 Aug 10.
Artigo
Inglês
| MEDLINE | ID: mdl-16884282
12.
Molecular docking of balanol to dynamics snapshots of protein kinase A.
Proteins
; 61(4): 850-8, 2005 Dec 01.
Artigo
Inglês
| MEDLINE | ID: mdl-16245317
13.
Characterization of the active site of DNA polymerase beta by molecular dynamics and quantum chemical calculation.
Proteins
; 53(3): 667-82, 2003 Nov 15.
Artigo
Inglês
| MEDLINE | ID: mdl-14579358
14.
Theoretical study of inhibition of adenosine deaminase by (8R)-coformycin and (8R)-deoxycoformycin.
J Med Chem
; 39(1): 277-84, 1996 Jan 05.
Artigo
Inglês
| MEDLINE | ID: mdl-8568817
15.
Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase.
J Chem Theory Comput
; 8(6): 2103-14, 2012 Jun 12.
Artigo
Inglês
| MEDLINE | ID: mdl-26593842
16.
Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions.
J Mol Graph Model
; 28(8): 755-65, 2010 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-20185346
17.
Theoretical calculations of relative affinities of binding.
Methods Enzymol
; 202: 497-511, 1991.
Artigo
Inglês
| MEDLINE | ID: mdl-1784186
18.
Interaction between the CBM of Cel9A from Thermobifida fusca and cellulose fibers.
J Mol Recognit
; 22(1): 38-45, 2009.
Artigo
Inglês
| MEDLINE | ID: mdl-18853469
19.
Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution.
J Chem Theory Comput
; 4(12): 2141-9, 2008 Dec 09.
Artigo
Inglês
| MEDLINE | ID: mdl-26620485
20.
Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman.
J Chem Theory Comput
; 3(4): 1569-79, 2007 Jul.
Artigo
Inglês
| MEDLINE | ID: mdl-26633227