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6 results in Authors: Pavel Buslaev

Theoretical and Computational Chemistry

Working Paper

Rationalizing Viral Drug Target Identification Using Computational Approaches : The SARS-CoV-2 Spike Glycoprotein S Case Study

Petr Popov, Pavel Buslaev, Igor Kozlovskii, Mark Zaretskii, Dmitry Karlov, Alexander Morozov

Version 1 posted 19 November 2020

686

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Theoretical and Computational Chemistry

Working Paper

phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS

Anton Jansen, Noora Aho, Gerrit Groenhof, Pavel Buslaev, Berk Hess

Version 1 posted 11 August 2023

811

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Theoretical and Computational Chemistry

Working Paper

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

Noora Aho, Gerrit Groenhof, Pavel Buslaev

Version 2 posted 23 May 2024

915

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Theoretical and Computational Chemistry

Working Paper

Best practices in constant pH MD simulations: accuracy and sampling

Pavel Buslaev, Noora Aho, Anton Jansen, Paul Bauer, Berk Hess, Gerrit Groenhof

Version 1 posted 18 May 2022

639

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Citations

Theoretical and Computational Chemistry

Working Paper

Scalable Constant pH Molecular Dynamics in GROMACS

Noora Aho, Pavel Buslaev, Anton Jansen, Paul Bauer, Gerrit Groenhof, Berk Hess

Version 2 posted 27 January 2022

2,352

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Citations

Physical Chemistry

Working Paper

Overlay databank unlocks data-driven analyses of biomolecules for all

Anne Kiirikki, Hanne Antila, Lara Bort, Pavel Buslaev, Favela Fernando, Tiago Mendes Ferreira, Patrick Fuchs, Rebeca Garcia-Fandino, Ivan Gushchin, Batuhan Kav, Norbert Kučerka, Patrik Kula, Milla Kurki, Alexander Kuzmin, Anusha Lalitha, Fabio Lolicato, Jesper Madsen, Markus Miettinen, Cedric Mingham, Luca Monticelli, Ricky Nencini, Alexey Nesterenko, Thomas Piggot, Angel Pineiro, Nathalie Reuter, Suman Samantray, Fabian Suarez-Leston, Reza Talandashti, Samuli Ollila

Version 3 posted 05 December 2023

566

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6 results in Pavel Buslaev in Authors: Pavel Buslaev

Rationalizing Viral Drug Target Identification Using Computational Approaches : The SARS-CoV-2 Spike Glycoprotein S Case Study

phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

Best practices in constant pH MD simulations: accuracy and sampling

Scalable Constant pH Molecular Dynamics in GROMACS

Overlay databank unlocks data-driven analyses of biomolecules for all

6 results in Authors: Pavel Buslaev