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Bioorganic & Medicinal Chemistry|July 25, 2003
Design and synthesis of highly constrained factor Xa inhibitors: amidine-substituted bis(benzoyl)--diazepan-2-ones and bis(benzylidene)-bis(gem-dimethyl)cycloketonesJian Cui, David Crich, Donald Wink, et al.Journal of Chemical Information and Modeling|September 11, 2018
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New FeaturesTai-Sung Lee, David S Cerutti, Dan Mermelstein, et al.Journal of Computational Chemistry|April 28, 2015
DOCK 6: Impact of new features and current docking performanceWilliam J Allen, Trent E Balius, Sudipto Mukherjee, et al.Molecular Neurobiology|July 13, 2022
The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's DiseaseWilber Romero-Fernandez, Jaume J Taura, René A J Crans, et al.Molecules (Basel, Switzerland)|May 27, 2023
Development and Characterization of Novel Selective, Non-Basic Dopamine D2 Receptor Antagonists for the Treatment of SchizophreniaPiotr Stępnicki, Sylwia Wośko, Agata Bartyzel, et al.Nature Protocols|September 25, 2021
A practical guide to large-scale dockingBrian J Bender, Stefan Gahbauer, Andreas Luttens, et al.Nature Computational Science|March 14, 2025
Rapid traversal of vast chemical space using machine learning-guided docking screensAndreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, et al.Angewandte Chemie (International Ed. in English)|March 13, 2023
Design of Drug Efficacy Guided by Free Energy Simulations of the β2 -AdrenoceptorNicolas Panel, Duc Duy Vo, Nour Aldin Kahlous, et al.RNA (New York, N.Y.)|April 17, 2009
DOCK 6: combining techniques to model RNA-small molecule complexesP Therese Lang, Scott R Brozell, Sudipto Mukherjee, et al.Journal of Chemical Theory and Computation|December 1, 2010
Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral MethodologyKim F Wong, Jason L Sonnenberg, Francesco Paesani, et al.Pageof 39