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Journal of Computer-Aided Molecular Design|October 10, 2020
SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculationsZhe Huai, Huaiyu Yang, Xiao Li, et al.Journal of Computer-Aided Molecular Design|July 15, 2021
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challengeHafiz Saqib Ali, Arghya Chakravorty, Jas Kalayan, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculationsMartin Amezcua, Léa El Khoury, David L MobleyJournal of Computer-Aided Molecular Design|May 28, 2021
Fine-tuning of a generative neural network for designing multi-target compoundsThomas Blaschke, Jürgen BajorathJournal of Computer-Aided Molecular Design|December 22, 2022
Identification of potential inhibitors of Mycobacterium tuberculosis shikimate kinase: molecular docking, in silico toxicity and in vitro experimentsTalita Freitas de Freitas, Candida Deves Roth, Bruno Lopes Abbadi, et al.Journal of Computer-Aided Molecular Design|May 29, 2017
Discovery of novel inhibitors for Leishmania nucleoside diphosphatase kinase (NDK) based on its structural and functional characterizationArjun K Mishra, Nidhi Singh, Pragati Agnihotri, et al.Journal of Computer-Aided Molecular Design|June 25, 2017
Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studiesShibaji Ghosh, Nellore Bhanu Chandar, Kalyanashis Jana, et al.Journal of Computer-Aided Molecular Design|October 9, 2021
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challengePiero Procacci, Marina MacchiagodenaJournal of Computer-Aided Molecular Design|May 4, 2022
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulationWei-Tse Hsu, Dominique A Ramirez, Tarek Sammakia, et al.Journal of Computer-Aided Molecular Design|February 1, 1994
Coupling constants again: experimental restraints in structure refinementD F Mierke, T Huber, H KesslerPageof 263