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The Journal of Physical Chemistry. B|August 23, 2013
Charge transfer in E. coli DNA photolyase: understanding polarization and stabilization effects via QM/MM simulationsGesa Lüdemann, P Benjamin Woiczikowski, Tomáš Kubař, et al.The Journal of Physical Chemistry. B|January 10, 2013
Binding of hydroxyquinoline probes to human serum albumin: combining molecular modeling and Förster's resonance energy transfer spectroscopy to understand flexible ligand bindingOsama K Abou-Zied, Najla Al-Lawatia, Marcus Elstner, et al.Physical Chemistry Chemical Physics : PCCP|October 26, 2013
Ground state spectroscopy of hydroxyquinolines: evidence for the formation of protonated species in water-rich dioxane-water mixturesOsama K Abou-Zied, John Husband, Najla Al-Lawatia, et al.The Journal of Physical Chemistry. B|January 21, 2012
Charge transfer in model peptides: obtaining Marcus parameters from molecular simulationAlexander Heck, P Benjamin Woiczikowski, Tomáš Kubař, et al.Journal of Chemical Information and Modeling|October 13, 2015
Accurate Binding Free Energy Predictions in Fragment OptimizationThomas B Steinbrecher, Markus Dahlgren, Daniel Cappel, et al.The Journal of Physical Chemistry. B|March 25, 2014
Fragment orbital based description of charge transfer in peptides including backbone orbitalsAlexander Heck, P Benjamin Woiczikowski, Tomáš Kubař, et al.Journal of Chemical Theory and Computation|January 20, 2017
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation StudyHenrik Keränen, Laura Pérez-Benito, Myriam Ciordia, et al.ACS Medicinal Chemistry Letters|March 28, 2015
Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) InhibitorsFrederik J R Rombouts, Gary Tresadern, Peter Buijnsters, et al.Journal of Chemical Theory and Computation|September 29, 2017
Automated Transition State Search and Its Application to Diverse Types of Organic ReactionsLeif D Jacobson, Art D Bochevarov, Mark A Watson, et al.Chem|November 3, 2017
A Water-Bridged Cysteine-Cysteine Redox Regulation Mechanism in Bacterial Protein Tyrosine PhosphatasesJean B Bertoldo, Tiago Rodrigues, Lavinia Dunsmore, et al.Pageof 1