Detalhe da pesquisa
1.
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
2.
Best Practices for Alchemical Free Energy Calculations [Article v1.0].
Living J Comput Mol Sci;
2(1)2020.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34458687
3.
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia.
Nat Commun;
10(1): 2691, 2019 06 19.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31217428
4.
Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate Reweighting.
J Chem Theory Comput;
12(4): 1806-23, 2016 Apr 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26849009
5.
Linear basis function approach to efficient alchemical free energy calculations. 2. Inserting and deleting particles with coulombic interactions.
J Chem Theory Comput;
11(6): 2536-49, 2015 Jun 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26575553
6.
Linear Basis Function Approach to Efficient Alchemical Free Energy Calculations. 1. Removal of Uncharged Atomic Sites.
J Chem Theory Comput;
10(3): 1128-49, 2014 Mar 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26580188