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J -Aggregates of Cyanine Dye for NIR-II in Vivo Dynamic Vascular Imaging beyond 1500 nm

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Accurate calculation of the absolute free energy of binding for drug molecules

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Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations

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Martini coarse-grained force field: Extension to RNA

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Proteome-wide Analysis of Lysine Acetylation Suggests its Broad Regulatory Scope in Saccharomyces cerevisiae

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Teixobactin kills bacteria by a two-pronged attack on the cell envelope

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Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

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AlphaFold2: A Role for Disordered Protein/Region Prediction?

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Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins

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Cryo-EM structure of islet amyloid polypeptide fibrils reveals similarities with amyloid-β fibrils

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Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

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Cell-free biosynthesis combined with deep learning accelerates de novo-development of antimicrobial peptides

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The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase

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Lysosomal integral membrane protein-2 (LIMP-2/SCARB2) is involved in lysosomal cholesterol export

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CG2AT2: An enhanced fragment-based approach for serial multi-scale molecular dynamics simulations

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A molecular mechanism for transthyretin amyloidogenesis

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Cryo-EM structure of the agonist-bound Hsp90-XAP2-AHR cytosolic complex

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Structure of the human signal peptidase complex reveals the determinants for signal peptide cleavage

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Mechanistic principles underlying regulation of the actin cytoskeleton by phosphoinositides

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Martini 3 Coarse-Grained Force Field for Carbohydrates

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Insight into the Molecular Mechanisms of Protein Stabilizing Osmolytes from Global Force-Field Variations

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Green Tea Extracts EGCG and EGC Display Distinct Mechanisms in Disrupting Aβ42 Protofibril

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Molecular Dynamics Simulations for the Description of Experimental Molecular Conformation, Melt Dynamics, and Phase Transitions in Polyethylene

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Structural conservation of antibiotic interaction with ribosomes

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Coarse-grained modeling of polystyrene in various environments by iterative Boltzmann inversion

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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 dynamics simulation of linear polyethylene blends: Effect of molar mass bimodality on topological characteristics and mechanical behavior

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

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Ion-Specific and pH-Dependent Hydration of Mica–Electrolyte Interfaces

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Effective Interactions between Calcium-Silicate-Hydrate Nanolayers

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Atomic resolution mechanism of ligand binding to a solvent inaccessible cavity in T4 lysozyme

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Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy

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The molecular mechanism of Zinc acquisition by the neisserial outer-membrane transporter ZnuD

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A Structural Ensemble of a Tau-Microtubule Complex Reveals Regulatory Tau Phosphorylation and Acetylation Mechanisms

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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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Structural basis for amyloidogenic peptide recognition by sorLA

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Identification of FDA approved drugs and nucleoside analogues as potential SARS-CoV-2 A1pp domain inhibitor: An in silico study

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Circulating tumor DNA reveals mechanisms of lorlatinib resistance in patients with relapsed/refractory ALK-driven neuroblastoma

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Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study

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Structural basis for host recognition and superinfection exclusion by bacteriophage T5

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Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51

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Insertases scramble lipids: Molecular simulations of MTCH2

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Effective Molecular Dynamics from Neural Network-Based Structure Prediction Models

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Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics

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Three-step docking by WIPI2, ATG16L1, and ATG3 delivers LC3 to the phagophore

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Structural Insights into the Activation of Human Aryl Hydrocarbon Receptor by the Environmental Contaminant Benzo[a]pyrene and Structurally Related Compounds

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Coarse-Grained Parameterization of Nucleotide Cofactors and Metabolites: Protonation Constants, Partition Coefficients, and Model Topologies

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Cooperativity between the orthosteric and allosteric ligand binding sites of RORγt

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Thin Water Films at Multifaceted Hematite Particle Surfaces

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Structural pathway for PI3-kinase regulation by VPS15 in autophagy

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Sensing their plasma membrane curvature allows migrating cells to circumvent obstacles

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Autism-associated SHANK3 missense point mutations impact conformational fluctuations and protein turnover at synapses

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

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Equilibrium Conformational Ensemble of the Intrinsically Disordered Peptide n16N: Linking Subdomain Structures and Function in Nacre

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The juxtamembrane linker of synaptotagmin 1 regulates Ca2+ binding via liquid-liquid phase separation

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Cryo-EM structure of the human Kv3.1 channel reveals gating control by the cytoplasmic T1 domain

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Orchestrated actin nucleation by the Candida albicans polarisome complex enables filamentous growth

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

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Palbociclib can overcome mutations in cyclin dependent kinase 6 that break hydrogen bonds between the drug and the protein

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PcoB is a defense outer membrane protein that facilitates cellular uptake of copper

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Evidence for a trap-and-flip mechanism in a proton-dependent lipid transporter

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A Database of Solution Additives Promoting Mg 2+ Dehydration and the Onset of MgCO 3 Nucleation

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Atomistic Insights into Structural Differences between E3 and E4 Isoforms of Apolipoprotein E

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