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Journal of Chemical Theory and Computation|April 6, 2016
To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial MixturesElizabeth A Ploetz, Ariën S Rustenburg, Daan P Geerke, et al.Journal of Computer-Aided Molecular Design|February 14, 2020
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric statesM R Gunner, Taichi Murakami, Ariën S Rustenburg, et al.The Journal of Physical Chemistry. B|April 14, 2018
Biomolecular Simulations under Realistic Macroscopic Salt ConditionsGregory A Ross, Ariën S Rustenburg, Patrick B Grinaway, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictionsMehtap Işık, Ariën S Rustenburg, Andrea Rizzi, et al.The Journal of Physical Chemistry. B|September 5, 2015
Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data ArchiveKyle A Beauchamp, Julie M Behr, Ariën S Rustenburg, et al.Journal of Chemical Theory and Computation|November 24, 2015
QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular SimulationC Ruben Vosmeer, Ariën S Rustenburg, Julia E Rice, et al.Journal of Computer-Aided Molecular Design|October 9, 2016
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challengeAriën S Rustenburg, Justin Dancer, Baiwei Lin, et al.The Journal of Physical Chemistry. B|March 1, 2018
Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte CarloSamuel C Gill, Nathan M Lim, Patrick B Grinaway, et al.Journal of Cheminformatics|November 22, 2017
eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulationsLuigi Capoferri, Marc van Dijk, Ariën S Rustenburg, et al.Plos One|September 14, 2018
Bayesian analysis of isothermal titration calorimetry for binding thermodynamicsTrung Hai Nguyen, Ariën S Rustenburg, Stefan G Krimmer, et al.Pageof 2