Pavel Buslaev

6PUBLICATIONS
6CO-AUTHORS
Photonics, optoelectronics and optical communicationsBiocatalysis and enzyme technologyStatistical mechanics in chemistryCell physiologyComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (6)

|Oct 31, 2024
What Is the Protonation State of Proteins in Crystals? Insights from Constant pH Molecular Dynamics Simulations.

Noora Aho, Gerrit Groenhof, Pavel Buslaev

|Aug 28, 2024
Approaching Optimal pH Enzyme Prediction with Large Language Models.

Mark Zaretckii, Pavel Buslaev, Igor Kozlovskii

|Jul 23, 2024
Do All Paths Lead to Rome? How Reliable is Umbrella Sampling Along a Single Path?

Noora Aho, Gerrit Groenhof, Pavel Buslaev

|Jan 12, 2024
phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACS.

Anton Jansen, Noora Aho, Gerrit Groenhof

|Sep 21, 2022
Scalable Constant pH Molecular Dynamics in GROMACS.

Noora Aho, Pavel Buslaev, Anton Jansen

|Sep 15, 2022
Best Practices in Constant pH MD Simulations: Accuracy and Sampling.

Pavel Buslaev, Noora Aho, Anton Jansen

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Frequent Collaborators

5 joint publications

Gerrit Groenhof

3 joint publications

Noora Aho

2 joint publications

Paul Bauer

1 joint publications

Anton Jansen