Detalhe da pesquisa
1.
Electron and Spin Delocalization in [Co6 Se8 (PEt3 )6 ]0/+1 Superatoms.
Chemphyschem
; 25(2): e202300064, 2024 Jan 15.
Artigo
Inglês
| MEDLINE | ID: mdl-38057144
2.
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.
J Chem Phys
; 160(8)2024 Feb 28.
Artigo
Inglês
| MEDLINE | ID: mdl-38385510
3.
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J Chem Inf Model
; 63(10): 3171-3185, 2023 05 22.
Artigo
Inglês
| MEDLINE | ID: mdl-37167486
4.
Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.
J Phys Chem A
; 127(44): 9178-9184, 2023 Nov 09.
Artigo
Inglês
| MEDLINE | ID: mdl-37878768
5.
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond.
J Chem Phys
; 158(14): 140901, 2023 Apr 14.
Artigo
Inglês
| MEDLINE | ID: mdl-37061483
6.
Pseudospectral implementations of long-range corrected density functional theory.
J Comput Chem
; 42(29): 2089-2102, 2021 Nov 05.
Artigo
Inglês
| MEDLINE | ID: mdl-34415620
7.
Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory.
J Chem Phys
; 155(2): 024115, 2021 Jul 14.
Artigo
Inglês
| MEDLINE | ID: mdl-34266272
8.
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.
J Am Chem Soc
; 142(24): 10806-10813, 2020 06 17.
Artigo
Inglês
| MEDLINE | ID: mdl-32431151
9.
Advancing Drug Discovery through Enhanced Free Energy Calculations.
Acc Chem Res
; 50(7): 1625-1632, 2017 07 18.
Artigo
Inglês
| MEDLINE | ID: mdl-28677954
10.
Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
J Comput Chem
; 37(16): 1425-41, 2016 06 15.
Artigo
Inglês
| MEDLINE | ID: mdl-27013141
11.
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
J Am Chem Soc
; 137(7): 2695-703, 2015 Feb 25.
Artigo
Inglês
| MEDLINE | ID: mdl-25625324
12.
On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities.
Proc Natl Acad Sci U S A
; 109(6): 1937-42, 2012 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-22308365
13.
Covalent O-H bonds as electron traps in proton-rich rutile TiO2 nanoparticles.
Nano Lett
; 14(4): 1785-9, 2014.
Artigo
Inglês
| MEDLINE | ID: mdl-24611728
14.
Multicolor live-cell chemical imaging by isotopically edited alkyne vibrational palette.
J Am Chem Soc
; 136(22): 8027-33, 2014 Jun 04.
Artigo
Inglês
| MEDLINE | ID: mdl-24849912
15.
A first-principles polarized Raman method for determining whether a uniform region of a sample is crystalline or isotropic.
J Chem Phys
; 141(22): 224702, 2014 Dec 14.
Artigo
Inglês
| MEDLINE | ID: mdl-25494765
16.
Successful prediction of the intra- and extracellular loops of four G-protein-coupled receptors.
Proc Natl Acad Sci U S A
; 108(20): 8275-80, 2011 May 17.
Artigo
Inglês
| MEDLINE | ID: mdl-21536915
17.
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics.
J Phys Chem Lett
; 15(8): 2270-2278, 2024 Feb 29.
Artigo
Inglês
| MEDLINE | ID: mdl-38381862
18.
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation.
J Chem Theory Comput
; 20(1): 477-489, 2024 Jan 09.
Artigo
Inglês
| MEDLINE | ID: mdl-38100422
19.
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations.
J Mol Biol
; : 168640, 2024 Jun 04.
Artigo
Inglês
| MEDLINE | ID: mdl-38844044
20.
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations.
bioRxiv
; 2024 Apr 24.
Artigo
Inglês
| MEDLINE | ID: mdl-38712280