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Yuriy Khalak

Showing results (1-10 of 7) with videos related to

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The Journal of Chemical Physics|December 17, 2018
Improved general-purpose five-point model for water: TIP5P/2018Yuriy Khalak, Björn Baumeier, Mikko Karttunen
The Journal of Chemical Physics|October 9, 2017
Non-conformal coarse-grained potentials for waterTonalli Rodríguez-López, Yuriy Khalak, Mikko Karttunen
Biochemistry|September 8, 2011
Redefining the minimal substrate tolerance of mandelate racemase. Racemization of trifluorolactateMitesh Nagar, Ariun Narmandakh, Yuriy Khalak, 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.
Journal of Chemical Theory and Computation|September 23, 2022
Chemical Space Exploration with Active Learning and Alchemical Free EnergiesYuriy Khalak, Gary Tresadern, David F Hahn, et al.
Communications Chemistry|January 25, 2023
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approachesVytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, et al.
Journal of Chemical Theory and Computation|November 9, 2018
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTPJens Wehner, Lothar Brombacher, Joshua Brown, et al.
Pageof 1

Showing results (1-10 of 7) with videos related to

Sort By:
Pageof 1
The Journal of Chemical Physics|December 17, 2018
Improved general-purpose five-point model for water: TIP5P/2018Yuriy Khalak, Björn Baumeier, Mikko Karttunen
The Journal of Chemical Physics|October 9, 2017
Non-conformal coarse-grained potentials for waterTonalli Rodríguez-López, Yuriy Khalak, Mikko Karttunen
Biochemistry|September 8, 2011
Redefining the minimal substrate tolerance of mandelate racemase. Racemization of trifluorolactateMitesh Nagar, Ariun Narmandakh, Yuriy Khalak, 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.
Journal of Chemical Theory and Computation|September 23, 2022
Chemical Space Exploration with Active Learning and Alchemical Free EnergiesYuriy Khalak, Gary Tresadern, David F Hahn, et al.
Communications Chemistry|January 25, 2023
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approachesVytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, et al.
Journal of Chemical Theory and Computation|November 9, 2018
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTPJens Wehner, Lothar Brombacher, Joshua Brown, et al.
Pageof 1