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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

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Protein Phosphorylation and Prevention of Cytochrome Oxidase Inhibition by ATP: Coupled Mechanisms of Energy Metabolism Regulation

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Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity

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Computational tools to model halogen bonds in medicinal chemistry.

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

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Chlorogenic Acid Inhibits Human Platelet Activation and Thrombus Formation

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Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

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Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated[Co(terpy)2]2+

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Two-way communication between SecY and SecA suggests a Brownian ratchet mechanism for protein translocation.

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Coarse graining of short polythylene chains for studying polymer crystallization

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Membrane alternatives in worlds without oxygen: Creation of an azotosome

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Development and Pharmacological Characterization of Selective Blockers of 2-Arachidonoyl Glycerol Degradation with Efficacy in Rodent Models of Multiple Sclerosis and Pain

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Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling

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Molecular insight into drug-loading capacity of PEG–PLGA nanoparticles for itraconazole

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Dispersion-Solvent Control of Ionomer Aggregation in a Polymer Electrolyte Membrane Fuel Cell

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Update to the General Amber Force Field for Small Solutes with an Emphasis on Free Energies of Hydration

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Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.

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Dispersion of Nafion Ionomer Aggregates in 1-Propanol/Water Solutions: Effects of Ionomer Concentration, Alcohol Content, and Salt Addition

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Allosteric inhibition of antiapoptotic MCL-1

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Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH

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Antibody H3 structure prediction

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Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics

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BiPPred: Combined sequence‐ and structure‐based prediction of peptide binding to the Hsp70 chaperone BiP

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Blocking Protein kinase C signaling pathway: mechanistic insights into the anti-leishmanial activity of prospective herbal drugs from Withania somnifera

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Beyond Retigabine: Design, Synthesis, and Pharmacological Characterization of a Potent and Chemically Stable Neuronal Kv7 Channel Activator with Anticonvulsant Activity

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Characterization of small molecule binding. I. Accurate Identification of Strong Inhibitors in Virtual Screening.

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Energy Landscape of the Prion Protein Helix 1 Probed by Metadynamics and NMR

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Computational amphiphilic materials for drug delivery

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Synthesis and Pharmacological Characterization of Conformationally Restricted Retigabine Analogues as Novel Neuronal Kv7 Channel Activators

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6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity

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Phosphorylation of the Transcription Factor Ets-1 by ERK2: Rapid Dissociation of ADP and Phospho-Ets-1

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Comparative Structure-Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

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ATP-induced asymmetric pre-protein folding as a driver of protein translocation through the Sec machinery.

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Contact Potential for Structure Prediction of Proteins and Protein Complexes from Potts Model

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NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model-Free Framework and Markov State Simulations

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An Eco‐Friendly, Tunable and Scalable Method for Producing Porous Functional Nanomaterials Designed Using Molecular Interactions

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ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

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Utilization of AlphaFold models for drug discovery: Feasibility and challenges. Histone deacetylase 11 as a case study

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Benzothiazole-Based LRRK2 Inhibitors as Wnt Enhancers and Promoters of Oligodendrocytic Fate

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Switchable Chiral Selection of Aspartic Acids by Dynamic States of Brushite

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MISATO - Machine learning dataset of protein-ligand complexes for structure-based drug discovery

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Utilization of an optimized AlphaFold protein model for structure‐based design of a selective HDAC11 inhibitor with anti‐neuroblastoma activity

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Drug Target Prioritization for Alzheimer's Disease Using Protein Interaction Network Analysis

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DynaMate: Leveraging AI-agents for customized research workflows

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Flavonoids and Acid-Hydrolysis derivatives of Neo -Clerodane diterpenes from Teucrium flavum subsp. glaucum as inhibitors of the HIV-1 reverse transcriptase–associated RNase H function

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Performance-Based Screening of Porous Materials for Carbon Capture

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4D structural biology–quantitative dynamics in the eukaryotic RNA exosome complex

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Structural insights into the orthosteric inhibition of P2X receptors by non-ATP-analog antagonists

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Computational Design of a TCR-Based Bispecific Engager Targeting Cancerous KRAS G12V Mutations

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Structural insights into the orthosteric inhibition of P2X receptors by non-ATP-analog antagonists

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