검색결과 : 12건
| No. | Article |
|---|---|
| 1 |
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 Wang L, Wu YJ, Deng YQ, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R Journal of the American Chemical Society, 137(7), 2695, 2015 |
| 2 |
Water Networks Contribute to Enthalpy/Entropy Compensation in Protein-Ligand Binding Breiten B, Lockett MR, Sherman W, Fujita S, Al-Sayah M, Lange H, Bowers CM, Heroux A, Krilov G, Whitesides GM Journal of the American Chemical Society, 135(41), 15579, 2013 |
| 3 |
Simulation Study of Noncovalent Hybridization of Carbon Nanotubes by Single-Stranded DNA in Water Martin W, Zhu WS, Krilov G Journal of Physical Chemistry B, 112(50), 16076, 2008 |
| 4 |
Solvation of transmembrane proteins by isotropic membrane mimetics: A molecular dynamics study Mottamal M, Shen S, Guembe C, Krilov G Journal of Physical Chemistry B, 111(38), 11285, 2007 |
| 5 |
Elastic bag model for molecular dynamics simulations of solvated systems: Application to liquid water and solvated peptides Li YH, Krilov G, Berne BJ Journal of Physical Chemistry B, 110(26), 13256, 2006 |
| 6 |
Elastic bag model for molecular dynamics simulations of solvated systems: Application to liquid argon Li YH, Krilov G, Berne BJ Journal of Physical Chemistry B, 109(1), 463, 2005 |
| 7 |
Comment on "Can a continuum solvent model reproduce the free energy landscape of a beta-hairpin folding in water?" The Poisson-Boltzmann equation Zhou RH, Krilov G, Berne BJ Journal of Physical Chemistry B, 108(22), 7528, 2004 |
| 8 |
Quantum time correlation functions from complex time Monte Carlo simulations: A maximum entropy approach Krilov G, Sim E, Berne BJ Journal of Chemical Physics, 114(3), 1075, 2001 |
| 9 |
Quantum rate constants from short-time dynamics: An analytic continuation approach Sim E, Krilov G, Berne BJ Journal of Physical Chemistry A, 105(12), 2824, 2001 |
| 10 |
Quantum mechanical canonical rate theory: A new approach based on the reactive flux and numerical analytic continuation methods Rabani E, Krilov G, Berne BJ Journal of Chemical Physics, 112(6), 2605, 2000 |