Buslaev P

phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACS.

Jansen A, Aho N, Groenhof G, Buslaev P, Hess B

J Chem Inf Model 64 (3) 567-574 [2024-02-12; online 2024-01-12]

Best Practices in Constant pH MD Simulations: Accuracy and Sampling.

Buslaev P, Aho N, Jansen A, ..., Hess B, Groenhof G

J Chem Theory Comput 18 (10) 6134-6147 [2022-10-11; online 2022-09-15]

Scalable Constant pH Molecular Dynamics in GROMACS.

Aho N, Buslaev P, Jansen A, ..., Groenhof G, Hess B

J Chem Theory Comput 18 (10) 6148-6160 [2022-10-11; online 2022-09-21]