June 08, 2022 article Open access Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective Frontiers in Molecular Biosciences DOI: 10.3389/fmolb.2022.899805 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 5 stored of 68 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Rational Design of Ligands with Optimized Residence Time 2025 ACS Pharmacology & Translational Science editorial Computer Science Computational Drug Discovery Methods Open access 6 citations MiMiC: A high-performance framework for multiscale molecular dynamics simulations 2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access 12 citations How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms 2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 20 citations All-Atom Biomolecular Simulation in the Exascale Era 2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics 15 citations Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations 2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access 58 citations 5 results References 4 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Perspective: Implications of Ligand–Receptor Binding Kinetics for Therapeutic Targeting of G Protein-Coupled Receptors 2020 ACS Pharmacology & Translational Science article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access 67 citations Molecular Basis of CLC Antiporter Inhibition by Fluoride 2020 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access 37 citations Expanding the boundaries of ligand–target modeling by exascale calculations 2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access 19 citations MiMiC: Multiscale Modeling in Computational Chemistry 2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access 10 citations 4 results