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| 36617500 | Development of Potent and Highly Selective Epoxyketone-Based Plasmodium Proteasome Inhibitors. | Chemistry | 2023 |
| 37920355 | The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies. | Chem Sci | 2023 |
| 38076516 | Target-Free Compound Activity Prediction via Few-Shot Learning. | ArXiv | 2023 |
| 37167319 | Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. | J Chem Theory Comput | 2023 |
| 35948614 | Absolute binding free energy calculations improve enrichment of actives in virtual compound screening. | Sci Rep | 2022 |
| 35783295 | CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding. | Nat Rev Chem | 2022 |
| 36193121 | LIMO: Latent Inceptionism for Targeted Molecule Generation. | Proc Mach Learn Res | 2022 |
| 32968887 | Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo. | J Comput Aided Mol Des | 2021 |
| 33876015 | Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations. | Phys Chem Chem Phys | 2021 |
| 34762421 | Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units. | J Chem Theory Comput | 2021 |
| 34652141 | Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning. | J Chem Inf Model | 2021 |
| 34161087 | Correction to Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set. | J Chem Inf Model | 2021 |
| 34081438 | Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set. | J Chem Inf Model | 2021 |
| 33441879 | Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation. | Sci Rep | 2021 |
| 33037548 | Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds. | J Comput Aided Mol Des | 2021 |
| 33206520 | Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations. | J Chem Theory Comput | 2020 |
| 34295996 | Data-driven analysis of the number of Lennard-Jones types needed in a force field. | Commun Chem | 2020 |
| 34136662 | Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2). | Commun Chem | 2020 |
| 31986056 | Enhanced Diffusion and Chemotaxis of Enzymes. | Annu Rev Biophys | 2020 |
| 32016636 | Drug Design Data Resource, Grand Challenge 4, second of two issues. | J Comput Aided Mol Des | 2020 |
| 31984465 | The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. | J Comput Aided Mol Des | 2020 |
| 31917572 | Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters. | J Chem Theory Comput | 2020 |
| 30512951 | Toward Learned Chemical Perception of Force Field Typing Rules. | J Chem Theory Comput | 2019 |
| 31792883 | This issue: Drug Design Data Resource Grand Challenge 4, first of two issues. | J Comput Aided Mol Des | 2019 |
| 31603667 | Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative. | J Chem Theory Comput | 2019 |
| 31317744 | Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin. | J Am Chem Soc | 2019 |
| 31291328 | A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site. | PLoS One | 2019 |
| 31257108 | Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking. | Structure | 2019 |
| 30835999 | Simulating Water Exchange to Buried Binding Sites. | J Chem Theory Comput | 2019 |
| 31053258 | A Thermodynamic Limit on the Role of Self-Propulsion in Enhanced Enzyme Diffusion. | Biophys J | 2019 |
| 31049402 | Entropic effects enable life at extreme temperatures. | Sci Adv | 2019 |
| 30632055 | D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings. | J Comput Aided Mol Des | 2019 |
| 29161510 | Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories. | J Chem Theory Comput | 2018 |
| 30082834 | Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate. | Nat Commun | 2018 |
| 30134726 | Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradox. | J Chem Phys | 2018 |
| 29874074 | Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data. | J Chem Theory Comput | 2018 |
| 30351006 | Escaping Atom Types in Force Fields Using Direct Chemical Perception. | J Chem Theory Comput | 2018 |
| 30415285 | Overview of the SAMPL6 host-guest binding affinity prediction challenge. | J Comput Aided Mol Des | 2018 |
| 30531862 | Discovering de novo peptide substrates for enzymes using machine learning. | Nat Commun | 2018 |
| 29742410 | Motor-like Properties of Nonmotor Enzymes. | Biophys J | 2018 |
| 29461522 | Substrate-driven chemotactic assembly in an enzyme cascade. | Nat Chem | 2018 |
| 29204945 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. | J Comput Aided Mol Des | 2018 |
| 29221984 | Accounting for apparent deviations between calorimetric and van't Hoff enthalpies. | Biochim Biophys Acta Gen Subj | 2018 |
| 27599357 | Evaluation and Minimization of Uncertainty in ITC Binding Measurements: Heat Error, Concentration Error, Saturation, and Stoichiometry. | Biochim Biophys Acta Gen Subj | 2017 |
| 28399632 | Predicting Binding Free Energies: Frontiers and Benchmarks. | Annu Rev Biophys | 2017 |
| 28374024 | Bio-inspired CO<sub>2</sub> reduction by a rhenium tricarbonyl bipyridine-based catalyst appended to amino acids and peptidic platforms: incorporating proton relays and hydrogen-bonding functional groups. | Faraday Discuss | 2017 |
| 29140701 | HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions. | J Phys Chem B | 2017 |
| 28752343 | Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset. | J Comput Aided Mol Des | 2017 |
| 28564537 | Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain. | J Chem Theory Comput | 2017 |
| 28696692 | Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters. | J Chem Theory Comput | 2017 |