Detalhe da pesquisa
1.
Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.
J Chem Phys
; 160(17)2024 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38747990
2.
MBX: A many-body energy and force calculator for data-driven many-body simulations.
J Chem Phys
; 159(5)2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37526156
3.
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.
J Comput Chem
; 42(19): 1373-1383, 2021 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33977553
4.
Analytical Hessians for Ewald and particle mesh Ewald electrostatics.
J Chem Phys
; 154(10): 104101, 2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33722046
5.
A compression strategy for particle mesh Ewald theory.
J Chem Phys
; 154(5): 054112, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557541
6.
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
J Chem Phys
; 154(2): 024115, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33445891
7.
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
J Chem Phys
; 155(20): 204801, 2021 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34852489
8.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
J Chem Phys
; 152(18): 184108, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414239
9.
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.
PLoS Comput Biol
; 13(7): e1005659, 2017 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-28746339
10.
Mapping the Drude polarizable force field onto a multipole and induced dipole model.
J Chem Phys
; 147(16): 161702, 2017 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096511
11.
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.
J Comput Aided Mol Des
; 30(11): 1087-1100, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27646286
12.
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.
J Comput Aided Mol Des
; 30(11): 989-1006, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27577746
13.
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations.
Bioorg Med Chem
; 24(20): 4988-4997, 2016 10 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27667551
14.
An empirical extrapolation scheme for efficient treatment of induced dipoles.
J Chem Phys
; 145(16): 164101, 2016 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27802661
15.
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
16.
Efficient treatment of induced dipoles.
J Chem Phys
; 143(7): 074115, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26298123
17.
Capture of hydroxymethylene and its fast disappearance through tunnelling.
Nature
; 453(7197): 906-9, 2008 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-18548067
18.
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald.
J Chem Phys
; 140(18): 184101, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832247
19.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
J Phys Chem B
; 128(1): 109-116, 2024 Jan 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38154096
20.
New potential energy surface features for the Li + HF â LiF + H reaction.
J Phys Chem A
; 117(39): 10027-33, 2013 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-23586416