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Vytautas Gapsys

Showing results (11-20 of 54) with videos related to

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ACS Central Science|September 5, 2019
Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven ApproachesMatteo Aldeghi, Vytautas Gapsys, Bert L de Groot
Journal of Molecular Biology|February 14, 2012
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulationsDirk Matthes, Vytautas Gapsys, Bert L de Groot
Methods in Molecular Biology (Clifton, N.J.)|October 10, 2018
Accurate Calculation of Free Energy Changes upon Amino Acid MutationMatteo Aldeghi, Bert L de Groot, Vytautas Gapsys
Journal of Chemical Theory and Computation|April 2, 2025
Improving p<i>K</i><sub>a</sub> Predictions with Reparameterized Force Fields and Free Energy CalculationsCarter J Wilson, Vytautas Gapsys, Bert L de Groot
Journal of Computational Chemistry|March 12, 2024
Resolving coupled pH titrations using alchemical free energy calculationsCarter J Wilson, Bert L de Groot, Vytautas Gapsys
Journal of Computational Chemistry|December 10, 2014
pmx: Automated protein structure and topology generation for alchemical perturbationsVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.
Journal of Computer-Aided Molecular Design|November 24, 2020
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and softwareYuriy Khalak, Gary Tresadern, Bert L de Groot, et al.
Plos One|May 12, 2011
Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerizationDirk Matthes, Vytautas Gapsys, Venita Daebel, et al.
Current Opinion in Structural Biology|July 19, 2024
Biomolecular simulations at the exascale: From drug design to organelles and beyondVytautas Gapsys, Wojciech Kopec, Dirk Matthes, et al.
Angewandte Chemie (International Ed. in English)|April 29, 2016
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation ScanVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.
Pageof 6

Showing results (11-20 of 54) with videos related to

Sort By:
Pageof 6
ACS Central Science|September 5, 2019
Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven ApproachesMatteo Aldeghi, Vytautas Gapsys, Bert L de Groot
Journal of Molecular Biology|February 14, 2012
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulationsDirk Matthes, Vytautas Gapsys, Bert L de Groot
Methods in Molecular Biology (Clifton, N.J.)|October 10, 2018
Accurate Calculation of Free Energy Changes upon Amino Acid MutationMatteo Aldeghi, Bert L de Groot, Vytautas Gapsys
Journal of Chemical Theory and Computation|April 2, 2025
Improving p<i>K</i><sub>a</sub> Predictions with Reparameterized Force Fields and Free Energy CalculationsCarter J Wilson, Vytautas Gapsys, Bert L de Groot
Journal of Computational Chemistry|March 12, 2024
Resolving coupled pH titrations using alchemical free energy calculationsCarter J Wilson, Bert L de Groot, Vytautas Gapsys
Journal of Computational Chemistry|December 10, 2014
pmx: Automated protein structure and topology generation for alchemical perturbationsVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.
Journal of Computer-Aided Molecular Design|November 24, 2020
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and softwareYuriy Khalak, Gary Tresadern, Bert L de Groot, et al.
Plos One|May 12, 2011
Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerizationDirk Matthes, Vytautas Gapsys, Venita Daebel, et al.
Current Opinion in Structural Biology|July 19, 2024
Biomolecular simulations at the exascale: From drug design to organelles and beyondVytautas Gapsys, Wojciech Kopec, Dirk Matthes, et al.
Angewandte Chemie (International Ed. in English)|April 29, 2016
Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation ScanVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.
Pageof 6