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CNKI学位论文(79)
知网期刊论文(6)
在“
ACS电子期刊
”中,
命中:
84
条,耗时:小于0.01 秒
在所有数据库中总计命中:
85
条
1.
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
作者:
Lingle WangYuqing Deng
;
Yujie Wu
;
Byungchan Kim
;
David N. LeBard
;
Dan Wandschneider
;
Mike Beachy
;
Richard
A.
Friesner
;
Robert Abel
刊名:Journal of Chemical Theory and Computation
出版年:2017
2.
Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
作者:
Anthony J. Clark
;
Pratyush Tiwary
;
Ken Borrelli
;
Shulu Feng
;
Edward B. Miller
;
Robert Abel
;
Richard
A.
Friesner
;
B. J. Berne
刊名:Journal of Chemical Theory and Computation
出版年:2016
3.
WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking
作者:
Robert B. Murphy
;
Matthew P. Repasky
;
Jeremy R. Greenwood
;
Ivan Tubert-Brohman
;
Steven Jerome
;
Ramakrishna Annabhimoju
;
Nicholas A. Boyles
;
Christopher D. Schmitz
;
Robert Abel
;
Ramy Farid
;
Richard
A.
Friesner
刊名:Journal of Medicinal Chemistry
出版年:2016
4.
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems
作者:
Dilek Coskun
;
Steven V. Jerome
;
Richard
A.
Friesner
刊名:Journal of Chemical Theory and Computation
出版年:2016
5.
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
作者:
Edward Harder
;
Wolfgang Damm
;
Jon Maple
;
Chuanjie Wu
;
Mark Reboul
;
Jin Yu Xiang
;
Lingle Wang
;
Dmitry Lupyan
;
Markus K. Dahlgren
;
Jennifer L. Knight
;
Joseph W. Kaus
;
David S. Cerutti
;
Goran Krilov
;
William L. Jorgensen
;
Robert Abel
;
Richard
A.
Friesner
刊名:Journal of Chemical Theory and Computation
出版年:2016
6.
Docking and Free Energy Perturbation Studies of Ligand Binding in the Kappa Opioid Receptor
作者:
Dahlia A. Goldfeld
;
Robert Murphy
;
Byungchan Kim
;
Lingle Wang
;
Thijs Beuming
;
Robert Abel
;
Richard
A.
Friesner
刊名:Journal of Physical Chemistry B
出版年:2015
7.
Accurate Binding Free Energy Predictions in Fragment Optimization
作者:
Thomas B. Steinbrecher
;
Markus Dahlgren
;
Daniel Cappel
;
Teng Lin
;
Lingle Wang
;
Goran Krilov
;
Robert Abel
;
Richard
Friesner
;
Woody Sherman
刊名:Journal of Chemical Information and Modeling
出版年:2015
8.
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
9.
Covalent O鈥揌 Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
作者:
Jing Zhang
;
Michael Steigerwald
;
Louis Brus
;
Richard
A.
Friesner
刊名:Nano Letters
出版年:2014
10.
Multicolor Live-Cell Chemical Imaging by Isotopically Edited Alkyne Vibrational Palette
作者:
Zhixing Chen
;
Daniel W. Paley
;
Lu Wei
;
Andrew L. Weisman
;
Richard
A.
Friesner
;
Colin Nuckolls
;
Wei Min
刊名:Journal of the American Chemical Society
出版年:2014
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