prof. Ing. Vojtěch Spiwok, Ph.D.

2024

• Analysis of metadynamics simulations by metadynminer.py

  BERANEK Jan KŘENEK Aleš SPIWOK Vojtěch

  Article in Periodical

  Bioinformatics, year: 2024, volume: 40, edition: 10, DOI

2022

• Collective Variable for Metadynamics Derived From AlphaFold Output

  SPIWOK Vojtěch KUREČKA Martin KŘENEK Aleš

  Article in Periodical

  FRONTIERS IN MOLECULAR BIOSCIENCES, year: 2022, volume: 2022, edition: 9, DOI

• Property Map Collective Variable as a Useful Tool for a Force Field Correction

  TRAPL Dalibor KRUPIČKA MArtin VIŠŇOVSKÝ Vladimír HOZZOVÁ Jana OĽHA Jaroslav KŘENEK Aleš SPIWOK Vojtěch

  Article in Periodical

  Journal of Chemical Information and Modeling, year: 2022, volume: 62, edition: 3, DOI

2021

• Complex simulation workflows in containerized high-performance environment

  VIŠŇOVSKÝ Vladimír SPIŠAKOVÁ Viktória HOZZOVÁ Jana OĽHA Jaroslav TRAPL Dalibor SPIWOK Vojtěch HEJTMÁNEK Lukáš KŘENEK Aleš

  Article in Proceedings

  Proc. ESM 2021, year: 2021

2018

• Acceleration of Mean Square Distance Calculations with Floating Close Structure in Metadynamics Simulations

  PAZÚRIKOVÁ Jana OĽHA Jaroslav KŘENEK Aleš SPIWOK Vojtěch

  Year: 2018

2017

• Reducing the number of mean-square deviation calculations with floating close structure in metadynamics

  PAZÚRIKOVÁ Jana KŘENEK Aleš SPIWOK Vojtěch ŠIMKOVÁ Mária

  Article in Periodical

  Journal of Chemical Physics, year: 2017, volume: 146, edition: 11, DOI

2016

• Accelerated RMSD Calculation for Molecular Metadynamics

  FILIPOVIČ Jiří PAZÚRIKOVÁ Jana KŘENEK Aleš SPIWOK Vojtěch

  Article in Proceedings

  Proceedings of the 2016 European Simulation and Modelling Conference, year: 2016

2015

• Insights into Stability and Folding of GNRA and UNCG Tetra loops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics

  HALDAR Susanta KUHROVÁ Petra BANÁŠ Pavel SPIWOK Vojtěch ŠPONER Jiří HOBZA Pavel OTYEPKA Michal

  Article in Periodical

  Journal of Chemical Theory and Computation, year: 2015, volume: 11, edition: 8, DOI

• Nonlinear vs. linear biasing in Trp-cage folding simulations

  SPIWOK Vojtěch OBORSKÝ Pavel PAZÚRIKOVÁ Jana KŘENEK Aleš KRÁLOVÁ Blanka

  Article in Periodical

  Journal of the chemical society. Faraday transactions II, Journal of chemical physics, year: 2015, volume: 142, edition: 11, DOI

2012

• Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools

  KOZMON Stanislav MATUŠKA Radek SPIWOK Vojtěch KOČA Jaroslav

  Conference abstract

  Year: 2012, type: Conference abstract