Michael K. Gilson
- Multiple‐site titration and molecular modeling: Two rapid methods for computing energies and forces for ionizable groups in proteins
1993/03/01 by Michael K. Gilson · 8 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Enzyme Structure and Function #Protein Structure and Dynamics
- Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
2016/10/27 by Michael R. Shirts, Christoph Klein, Jason Swails +6 · 11 citations
Chemistry · Physics and Astronomy · Environmental Science · #Mass Spectrometry Techniques and Applications #Nuclear Physics and Applications #Isotope Analysis in Ecology
- Prediction of Ph-dependent Properties of Proteins
1994/05/01 by Jan Antosiewicz, J.Andrew McCammon, J. Andrew McCammon +1 · 6 citations
Computer Science · #Computational Drug Discovery Methods
- D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
2017/12/04 by Zied Gaieb, Shuai Liu, Symon Gathiaka +12 · 4 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · Materials Science · #Computational Drug Discovery Methods #Protein Structure and Dynamics #Enzyme Structure and Function
- The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling
2024/07/11 by Lily Wang, Pavan Kumar Behara, Matthew W. Thompson +7 · 1 voice · 5 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics
- LIMO: Latent Inceptionism for Targeted Molecule Generation
2022/06/17 by Peter Eckmann, Kunyang Sun, Eckmann, Peter +9 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Enhanced Diffusion and Chemotaxis of Enzymes
2019/07/21 by Mudong Feng, Michael K. Gilson, Feng, Mudong +1 · 1 citation
Neuroscience · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #FOS: Biological sciences #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Micro and Nano Robotics #Photoreceptor and optogenetics research
- Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0]
2025/10/10 by Chapin E. Cavender, David A. Case, Julian C.‐H. Chen +11 · 1 voice · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Advanced Proteomics Techniques and Applications #Enzyme Structure and Function #Protein Structure and Dynamics
- Substrate-driven chemotactic assembly in an enzyme cascade
2017/12/18 by Xi Zhao, Henri Palacci, Vinita Yadav +6 · 1 citation
Engineering · Neuroscience · #Microfluidic and Bio-sensing Technologies #Microfluidic and Capillary Electrophoresis Applications #Photoreceptor and optogenetics research
- The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
2025/02/14 by Christian Krämer, John D. Chodera, Kelly L. Damm‐Ganamet +9 · 1 voice · 1 citation
Medicine · #Stroke Rehabilitation and Recovery