Jorgensen W
J Chem Phys. 2024; 161(6).
PMID: 39136662
PMC: 11324328.
DOI: 10.1063/5.0222659.
Jorgensen W
Phys Chem Chem Phys. 2024; 26(10):8141-8147.
PMID: 38412420
PMC: 10916384.
DOI: 10.1039/d4cp00297k.
Agles A, Bourg I
J Phys Chem B. 2023; 127(8):1828-1841.
PMID: 36791328
PMC: 10159261.
DOI: 10.1021/acs.jpcb.2c07129.
Cabeza de Vaca I, Zarzuela R, Tirado-Rives J, Jorgensen W
J Chem Theory Comput. 2019; 15(7):3941-3948.
PMID: 31185169
PMC: 6615964.
DOI: 10.1021/acs.jctc.9b00213.
Sajadi F, Rowley C
PeerJ. 2018; 6:e5472.
PMID: 30128211
PMC: 6097494.
DOI: 10.7717/peerj.5472.
Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.
Dyer K, Perkyns J, Pettitt B
J Phys Condens Matter. 2016; 28(41):414006.
PMID: 27546725
PMC: 5340275.
DOI: 10.1088/0953-8984/28/41/414006.
Matching of additive and polarizable force fields for multiscale condensed phase simulations.
Baker C, Best R
J Chem Theory Comput. 2013; 9(6):2826-2837.
PMID: 23997691
PMC: 3752912.
DOI: 10.1021/ct400116g.
Perspective: Alchemical free energy calculations for drug discovery.
Mobley D, Klimovich P
J Chem Phys. 2012; 137(23):230901.
PMID: 23267463
PMC: 3537745.
DOI: 10.1063/1.4769292.
New theoretical method for rapid prediction of solvation free energy in water.
Zhao S, Jin Z, Wu J
J Phys Chem B. 2011; 115(21):6971-5.
PMID: 21557595
PMC: 3125112.
DOI: 10.1021/jp201949k.
Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.
Hu H, Boone A, Yang W
J Am Chem Soc. 2008; 130(44):14493-503.
PMID: 18839943
PMC: 3651880.
DOI: 10.1021/ja801202j.
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.
Jorgensen W, Tirado-Rives J
Proc Natl Acad Sci U S A. 2005; 102(19):6665-70.
PMID: 15870211
PMC: 1100738.
DOI: 10.1073/pnas.0408037102.
A simulation method for calculating the absolute entropy and free energy of fluids: application to liquid argon and water.
White R, Meirovitch H
Proc Natl Acad Sci U S A. 2004; 101(25):9235-40.
PMID: 15197270
PMC: 438959.
DOI: 10.1073/pnas.0308197101.