Detalhe da pesquisa
1.
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis.
J Chem Inf Model
; 59(5): 2199-2211, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30875210
2.
Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways.
J Phys Chem A
; 119(24): 6551-62, 2015 Jun 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26001164
3.
Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'".
J Chem Inf Model
; 59(9): 3609-3610, 2019 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31424928
4.
Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects.
J Phys Chem A
; 117(21): 4486-99, 2013 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-23627665
5.
When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins.
Chem Sci
; 12(3): 1147-1162, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35382134
6.
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation.
React Chem Eng
; 4(2): 298-315, 2019 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31572618
7.
Protection of tissue physicochemical properties using polyfunctional crosslinkers.
Nat Biotechnol
; 2018 Dec 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-30556815
8.
The effect of macromolecular crowding on the electrostatic component of barnase-barstar binding: a computational, implicit solvent-based study.
PLoS One
; 9(6): e98618, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-24915485
9.
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results.
J Chem Theory Comput
; 9(2): 995-1006, 2013 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26588742