Unknown

Dataset Information

0

FEASST: Free Energy and Advanced Sampling Simulation Toolkit.

ABSTRACT:

SUBMITTER: Hatch HW 

PROVIDER: S-EPMC7339717 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

FEASST: Free Energy and Advanced Sampling Simulation Toolkit.

Hatch Harold W HW   Mahynski Nathan A NA   Shen Vincent K VK  

Journal of research of the National Institute of Standards and Technology 20180301

Similar Datasets

Unknown Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling.
| S-EPMC7066647 | biostudies-literature
Unknown Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder.
| S-EPMC8479811 | biostudies-literature
Unknown Advanced Potential Energy Surfaces for Molecular Simulation.
| S-EPMC9113031 | biostudies-literature
Unknown FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks.
| S-EPMC12232920 | biostudies-literature
Unknown SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations.
| S-EPMC12746446 | biostudies-literature
Unknown Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.
| S-EPMC11789163 | biostudies-literature
Unknown Reaction Pathway Sampling and Free-Energy Analyses for Multimeric Protein Complex Disassembly by Employing Hybrid Configuration Bias Monte Carlo/Molecular Dynamics Simulation.
| S-EPMC7905796 | biostudies-literature
Unknown Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes.
| S-EPMC10355345 | biostudies-literature
Unknown Free Energy Projective Simulation (FEPS): Active inference with interpretability.
| S-EPMC12410762 | biostudies-literature
Unknown A free-energy approach for all-atom protein simulation.
| S-EPMC2711412 | biostudies-literature