MMPBSA.py: An Efficient Program for End-State Free Energy Calculations-Reference-Cited by-同舟云学术

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Published:2012-08-16 Issue:9 Volume:8 Page:3314-3321
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Miller Bill R.¹,McGee T. Dwight¹,Swails Jason M.¹,Homeyer Nadine²,Gohlke Holger²,Roitberg Adrian E.¹

Affiliation:

1. Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States

2. Institute of Pharmaceutical and Medicinal Chemistry, Department of Mathematics and Natural Sciences, Heinrich-Heine-University, 40225 Düsseldorf, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300418h

Reference37 articles.

1. Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

2. Free energy calculations of protein–ligand interactions

3. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

4. Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations

Cited by 3110 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione;Journal of Molecular Structure;2025-01

2. Exploring the anticancer potential of novel chalcone derivatives: Synthesis, characterization, computational analysis, and biological evaluation against breast cancer;Journal of Molecular Structure;2025-01

3. Rational design of monomeric IL37 variants guided by stability and dynamical analyses of IL37 dimers;Computational and Structural Biotechnology Journal;2024-12

4. Simulation- and AI-directed optimization of 4,6-substituted 1,3,5-triazin-2(1H)-ones as inhibitors of human DNA topoisomerase IIα;Computational and Structural Biotechnology Journal;2024-12

5. Investigation of the structural and thermodynamic properties of the inclusion complex of apixaban with natural cyclodextrins;Journal of Molecular Structure;2024-12