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Computational Lipidomics with <i>insane</i> : A Versatile Tool for Generating Custom Membranes for Molecular Simulations

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Patient HLA class I genotype influences cancer response to checkpoint blockade immunotherapy

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Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs

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Structure, lipid scrambling activity and role in autophagosome formation of ATG9A

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Cryo-EM structure of the ribosome-SecYE complex in the membrane environment.

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Structural basis for iron piracy by pathogenic Neisseria

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Double-Cone Localization and Seasonal Expression Pattern Suggest a Role in Magnetoreception for European Robin Cryptochrome 4

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The ATP-Binding Cassette Transporter ABCA4: Structural and Functional Properties and Role in Retinal Disease

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Entropic Stabilization of Proteins by TMAO

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Selective PP2A enhancement through biased heterotrimer stabilization

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ABCA4 disease progression and a proposed strategy for gene therapy

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A catalytically silent FAAH-1 variant drives anandamide transport in neurons

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

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Cytoskeletal signaling: is memory encoded in microtubule lattices by CaMKII phosphorylation?

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Structures of rhodopsin in complex with G-protein-coupled receptor kinase 1

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Mitochondrial-Targeted Plastoquinone Derivatives. Effect on Senescence and Acute Age-Related Pathologies

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Structure of the SecY channel during initiation of protein translocation

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Interplay between arginine methylation and ubiquitylation regulates KLF4-mediated genome stability and carcinogenesis

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A gating mechanism of pentameric ligand-gated ion channels

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EMMA: A Software Package for Markov Model Building and Analysis

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Direct protein-lipid interactions shape the conformational landscape of secondary transporters

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The Free Energy Landscape of Small Molecule Unbinding

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‘Scaling molecular dynamics beyond 100, 000 processor cores for large-scale biophysical simulations’

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Martinize2 and Vermouth provide a unified framework for molecular topology generation

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DNA punch cards for storing data on native DNA sequences via enzymatic nicking

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MutaBind estimates and interprets the effects of sequence variants on protein–protein interactions

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Structural basis of second-generation HIV integrase inhibitor action and viral resistance

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The feasibility of coherent energy transfer in microtubules.

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Predicting the Impact of Missense Mutations on Protein–Protein Binding Affinity

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Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method

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Machine learning prediction of antibody aggregation and viscosity for high concentration formulation development of protein therapeutics

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The Unfolded Ensemble and Folding Mechanism of the C-Terminal GB1 β-Hairpin

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Untitled work

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Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression

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Modeling covalent-modifier drugs.

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Structure and Response to Flow of the Glycocalyx Layer

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The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein interactions with Bak

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Polymeric human Fc-fusion proteins with modified effector functions

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Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia

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Control of DNA minor groove width and Fis protein binding by the purine 2-amino group

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C-mannosylation supports folding and enhances stability of thrombospondin repeats

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Current structure predictors are not learning the physics of protein folding

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High-affinity interaction of the K-Ras4B hypervariable region with the RAS active site

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An embedded lipid in the multidrug transporter LmrP suggests a mechanism for polyspecificity

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Context-Based Identification of Protein-Protein Interfaces and “Hot-Spot” Residues

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New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

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Structural basis for the oligomerization-facilitated NLRP3 activation

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Atomistic simulations indicate the c-subunit ring of the F1Fo ATP synthase is not the mitochondrial permeability transition pore

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The epilepsy-associated protein TBC1D24 is required for normal development, survival and vesicle trafficking in mammalian neurons

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Electron-transfer chain in respiratory complex I

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Enhanced functional activity of the cannabinoid type-1 receptor mediates adolescent behavior

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Seeking structural specificity: direct modulation of pentameric ligand-gated ion channels by alcohols and general anesthetics

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Structural insights into the effects of 2’-5’ linkages on the RNA duplex

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Eeyarestatin Compounds Selectively Enhance Sec61-Mediated Ca2+ Leakage from the Endoplasmic Reticulum

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Adenine Nucleotide Translocase Is Acetylated <i>in Vivo</i> in Human Muscle: Modeling Predicts a Decreased ADP Affinity and Altered Control of Oxidative Phosphorylation

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Distinct dynamics and interaction patterns in H- and K-Ras oncogenic P-loop mutants: Interaction Patterns in Ras Oncogenic Mutants

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Differential dynamics of RAS isoforms in GDP- and GTP-bound states

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Model for Substrate Interactions in C5a Peptidase from Streptococcus pyogenes: a 1.9 Å Crystal Structure of the Active Form of ScpA.

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Stability Mechanism of Menthol and Fatty Acid Based Hydrophobic Eutectic Solvents: Insights from Nonbonded Interactions

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A switch point in the molecular chaperone Hsp90 responding to client interaction

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The Human Mixed Lineage Leukemia 5 (MLL5), a Sequentially and Structurally Divergent SET Domain-Containing Protein with No Intrinsic Catalytic Activity

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