"The Development and Use of Force Fields in Molecular Simulations" (Chemical Reviews, 2016):
◦ DOI: 10.1021/acs.chemrev.5b00592
◦ Summary: Reviews the development of force fields and their applications in molecular simulations.
"Force Fields for Protein Simulations: Current Status and Future Directions" (Journal of Chemical Theory and Computation, 2014):
◦ DOI: 10.1021/ct400781p
◦ Summary: Discusses the current status of force fields used in protein simulations and explores future directions for their development.
"Assessment of the Accuracy of Force Fields for Molecular Dynamics Simulations" (Journal of Computational Chemistry, 2015):
◦ DOI: 10.1002/jcc.23891
◦ Summary: Evaluates the accuracy of various force fields in molecular dynamics simulations.
"Recent Advances in Force Field Development for Molecular Simulations" (Annual Review of Physical Chemistry, 2019):
◦ DOI: 10.1146/annurev-physchem-042018-052340
◦ Summary: Reviews recent advancements in the development of force fields and their applications in molecular simulations.
"Force Field Methods for Biomolecular Simulations" (Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017):
◦ DOI: 10.1002/wcms.1327
◦ Summary: Provides an overview of force field methods used in biomolecular simulations.
"Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions":
◦ Publication Date: 2024-06-19
◦ DOI: 10.1021/acs.jcim.4c00417◦ Summary: Evaluates various small-molecule force fields in predicting binding affinities, highlighting the impact of improved parameters.
"Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage":
◦ Publication Date: 2024-08-23
◦ DOI: 10.1039/d4sc06640e◦ Summary: Introduces ByteFF, a data-driven force field for drug-like molecules, showcasing its accuracy and broad chemical space coverage.
"Machine-Learned Molecular Mechanics Force Fields from Large-Scale Quantum Chemical Data":
◦ Publication Date: 2023-07-13
◦ DOI: 10.1039/d4sc00690a◦ Summary: Presents espaloma-0.3, a machine-learned force field trained on quantum chemical data, demonstrating its performance in drug discovery.
"QMrebind: Incorporating Quantum Mechanical Force Field Reparameterization at the Ligand Binding Site":
◦ Publication Date: 2023-10-24
◦ DOI: 10.1039/d3sc04195f
◦ Summary: Describes QMrebind, a tool for reparameterizing force fields at ligand binding sites to improve binding kinetics predictions.
"CHARMM-GUI High-Throughput Simulator for Efficient Evaluation of Protein–Ligand Interactions with Different Force Fields":
◦ Publication Date: 2022-08-13
◦ DOI: 10.1002/pro.4413
◦ Summary: Introduces CHARMM-GUI HTS, a tool for preparing MD simulations of protein–ligand complexes using various force fields.
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