Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation
X Yang, C Zhang, X Yang, Z Xu - Chemical Physics, 2023 - Elsevier
Comparisons between methodologies are usually made by performing separated sampling
simulations in conjunction with the corresponding estimator. Here, the accuracy and …
simulations in conjunction with the corresponding estimator. Here, the accuracy and …
Relative principal components analysis: application to analyzing biomolecular conformational changes
M Ahmad, V Helms, OV Kalinina… - Journal of Chemical …, 2019 - ACS Publications
A new method termed “Relative Principal Components Analysis”(RPCA) is introduced that
extracts optimal relevant principal components to describe the change between two data …
extracts optimal relevant principal components to describe the change between two data …
Myeloid cell leukemia 1 inhibition: An in silico study using non-equilibrium fast double annihilation technology
P Procacci - Journal of Chemical Theory and Computation, 2018 - ACS Publications
In this work, we compute, by means of a non-equilibrium alchemical technique (fast
switching double annihilation methods, FSDAMs), the dissociation free energy for five …
switching double annihilation methods, FSDAMs), the dissociation free energy for five …