Machine learning for scalable molecular dynamics and evolution-aware protein design

Authors

• Pavel Kohout, Loschmidt Laboratories, RECETOX, Masaryk University, Czech RepublicFollow
• Guillem Casadevall, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/Maria Aurèlia Capmany 69, Girona 17003, Spain
• Jiri Damborsky, Loschmidt Laboratories, RECETOX, Masaryk University, Brno, Czech Republic; International Clinical Research Centre, St. Anne’s Hospital, Brno, Czech Republic
• Sílvia Osuna, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/Maria Aurèlia Capmany 69, Girona 17003, Spain; ICREA, Barcelona, Spain
• Stanislav Mazurenko, Loschmidt Laboratories, RECETOX, Masaryk University, Brno, Czech Republic; International Clinical Research Centre, St. Anne’s Hospital, Brno, Czech Republic

Conference Dates

October 19-24, 2025

Abstract

Please click Additional Files below to see the full abstract

Recommended Citation

Pavel Kohout, Guillem Casadevall, Jiri Damborsky, Sílvia Osuna, and Stanislav Mazurenko, "Machine learning for scalable molecular dynamics and evolution-aware protein design" in "Enzyme Engineering XXVIII", John Woodley, DTU; Ditte Hededam-Welner, DTU Eds, ECI Symposium Series, (2025). https://dc.engconfintl.org/enzyme_xxviii/47