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Wiley电子期刊(1)
SpringerLink电子期刊(15)
ACS电子期刊(22)
Springer电子图书(2)
Elsevier电子期刊(22)
在“
ACS电子期刊
”中,
命中:
22
条,耗时:小于0.01 秒
在所有数据库中总计命中:
62
条
1.
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water
作者:
Caitlin C. Bannan
;
Gaetano Calabró
;
Daisy Y. Kyu
;
David
L.
Mobley
刊名:Journal of Chemical Theory and Computation
出版年:2016
2.
Using MD Simulations To Calculate How Solvents Modulate Solubility
作者:
Shuai Liu
;
Shannon Cao
;
Kevin Hoang
;
Kayla L. Young
;
Andrew S. Paluch
;
David
L.
Mobley
刊名:Journal of Chemical Theory and Computation
出版年:2016
3.
Sensitivity in Binding Free Energies Due to Protein Reorganization
作者:
Nathan M. Lim
;
Lingle Wang
;
Robert Abel
;
David
L.
Mobley
刊名:Journal of Chemical Theory and Computation
出版年:2016
4.
Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
作者:
David
L.
Mobley
;
Christopher I. Bayly
;
Matthew D. Cooper
;
Michael R. Shirts
;
Ken A. Dill
刊名:Journal of Chemical Theory and Computation
出版年:2015
5.
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
作者:
Lingle Wang
;
Yujie Wu
;
Yuqing Deng
;
Byungchan Kim
;
Levi Pierce
;
Goran Krilov
;
Dmitry Lupyan
;
Shaughnessy Robinson
;
Markus K. Dahlgren
;
Jeremy Greenwood
;
Donna L. Romero
;
Craig Masse
;
Jennifer L. Knight
;
Thomas Steinbrecher
;
Thijs Beuming
;
Wolfgang Damm
;
Ed Harder
;
Woody Sherman
;
Mark Brewer
;
Ron Wester
;
Mark Murcko
;
Leah Frye
;
Ramy Farid
;
Teng Lin
;
David
L.
Mobley
;
William L. Jorgensen
;
Bruce J. Berne
;
Richard A. Friesner
;
Robert Abel
刊名:Journal of the American Chemical Society
出版年:2015
6.
A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration
作者:
Christopher J. Fennell
;
Karisa L. Wymer
;
David
L.
Mobley
刊名:Journal of Physical Chemistry B
出版年:2014
7.
Calculating the Sensitivity and Robustness of Binding Free Energy Calculations to Force Field Parameters
作者:
Gabriel J. Rocklin
;
David
L.
Mobley
;
Ken A. Dill
刊名:Journal of Chemical Theory and Computation
出版年:2013
8.
Triazole鈥揇ithiocarbamate Based Selective Lysine Specific Demethylase 1 (LSD1) Inactivators Inhibit Gastric Cancer Cell Growth, Invasion, and Migration
作者:
Yi-Chao Zheng
;
Ying-Chao Duan
;
Jin-Lian Ma
;
Rui-Min Xu
;
Xiaolin Zi
;
Wen-Lei Lv
;
Meng-Meng Wang
;
Xian-Wei Ye
;
Shun Zhu
;
David
Mobley
;
Yan-Yan Zhu
;
Jun-Wei Wang
;
Jin-Feng Li
;
Zhi-Ru Wang
;
Wen Zhao
;
Hong-Min Liu
刊名:Journal of Medicinal Chemistry
出版年:2013
9.
Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation
作者:
Andrew S. Paluch
;
David
L.
Mobley
;
Edward J. Maginn
刊名:Journal of Chemical Theory and Computation
出版年:2011
10.
Comparison of Charge Models for Fixed-Charge Force Fields: Small Molecule Hydration Free Energies in Explicit Solvent
作者:
David
L.
Mobley
;
脡lise Dumont
;
John D. Chodera
;
Ken A. Dill
刊名:Journal of Physical Chemistry B
出版年:2011
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