Detalhe da pesquisa
1.
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
J Comput Chem
; 45(10): 638-647, 2024 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38082539
2.
Potent inhibitors targeting cyclin-dependent kinase 9 discovered via virtual high-throughput screening and absolute binding free energy calculations.
Phys Chem Chem Phys
; 26(6): 5377-5386, 2024 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38269624
3.
Hydrogen Abstraction by Alkoxyl Radicals: Computational Studies of Thermodynamic and Polarity Effects on Reactivities and Selectivities.
J Am Chem Soc
; 144(15): 6802-6812, 2022 04 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35378978
4.
Near Infrared Light-Driven Photothermal Effect on Homochiral Au/TiO2 Nanotube Arrays for Enantioselective Desorption.
Anal Chem
; 94(2): 588-592, 2022 01 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34931801
5.
Free energy change estimation: The Divide and Conquer MBAR method.
J Comput Chem
; 42(17): 1204-1211, 2021 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33851438
6.
Atomic structures and deletion mutant reveal different capsid-binding patterns and functional significance of tegument protein pp150 in murine and human cytomegaloviruses with implications for therapeutic development.
PLoS Pathog
; 15(2): e1007615, 2019 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30779794
7.
Inhibitor of DNA-binding family regulates the prognosis of ovarian cancer.
Future Oncol
; 17(15): 1889-1906, 2021 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-33728938
8.
Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential.
J Phys Chem A
; 125(50): 10677-10685, 2021 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-34894680
9.
Phase-error-compensation-based surface recovery algorithm using spectrum selection for white light interferometry.
Appl Opt
; 60(21): 6030-6043, 2021 Jul 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34613267
10.
Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian.
J Chem Phys
; 152(13): 135101, 2020 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32268735
11.
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching.
Phys Chem Chem Phys
; 21(37): 20595-20605, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31508625
12.
Brain temporal complexity in explaining the therapeutic and cognitive effects of seizure therapy.
Brain
; 140(4): 1011-1025, 2017 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28335039
13.
Efficient Computation of Free Energy Surfaces of Dielsâ»Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level.
Molecules
; 23(10)2018 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30274188
14.
Bimodal Evans-Polanyi Relationships in Dioxirane Oxidations of sp3 C-H: Non-perfect Synchronization in Generation of Delocalized Radical Intermediates.
J Am Chem Soc
; 139(46): 16650-16656, 2017 11 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29069541
15.
Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential in Modeling Intrinsically Disordered Proteins.
J Chem Inf Model
; 57(2): 267-274, 2017 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28095698
16.
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
J Chem Inf Model
; 57(10): 2476-2489, 2017 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-28933850
17.
Some practical approaches to treating electrostatic polarization of proteins.
Acc Chem Res
; 47(9): 2795-803, 2014 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-24883956
18.
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.
J Phys Chem A
; 119(22): 5865-82, 2015 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-25945749
19.
Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.
J Phys Chem A
; 119(9): 1511-23, 2015 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25321186
20.
Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis.
J Comput Chem
; 35(9): 737-47, 2014 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24500844