subject area of
- A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals Journal Article
- A Sharp Thermal Transition of Fast Aromatic-Ring Dynamics in Ubiquitin Journal Article
- Abietane-Type Diterpenoids Inhibit Protein Tyrosine Phosphatases by Stabilizing an Inactive Enzyme Conformation. Journal Article
- Activator-Mediator Binding Stabilizes RNA Polymerase II Orientation within the Human Mediator-RNA Polymerase II-TFIIF Assembly Journal Article
- Allosteric Inhibition of PTP1B by a Nonpolar Terpenoid Journal Article
- An MD2 Hot-Spot-Mimicking Peptide that Suppresses TLR4-Mediated Inflammatory Response in vitro and in vivo Journal Article
- Archaeal chromatin 'slinkies' are inherently dynamic complexes with deflected DNA wrapping pathways Journal Article
- BamA POTRA Domain Interacts with a Native Lipid Membrane Surface Journal Article
- Banding of NMR-derived methyl order parameters: Implications for protein dynamics Journal Article
- Biophysical Rationale for the Selective Inhibition of PTP1B over TCPTP by Nonpolar Terpenoids Journal Article
- Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations Journal Article
- Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption Journal Article
- Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials Journal Article
- Computational Assessment of the Three-Dimensional Configuration of Dissolved Organic Matter Chromophores and Influence on Absorption Spectra Journal Article
- Conformational Changes in Guanylate Cyclase-Activating Protein 1 Induced by Ca2+ and N-Terminal Fatty Acid Acylation Journal Article
- Control of electron excitation and localization in the dissociation of H2+ and its isotopes using two sequential ultrashort laser pulses Journal Article
- Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations Journal Article
- Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure Journal Article
- Crystallographic Recognition Controls Peptide Binding for Bio-Based Nanomaterials Journal Article
- Determining dominant driving forces affecting controlled protein release from polymeric nanoparticles Journal Article
- Discovery of novel inhibitors for human intestinal maltase: virtual screening in a WISDOM environment and in vitro evaluation Journal Article
- Dissecting the Innate Immune Recognition of Opioid Inactive Isomer (+)-Naltrexone Derived Toll-like Receptor 4 (TLR4) Antagonists Journal Article
- Dynamical Disorder in the DNA Hydration Shell Journal Article
- Dynamical reweighting: Improved estimates of dynamical properties from simulations at multiple temperatures Journal Article
- Effects of Polymer Graft Properties on Protein Adsorption and Transport in Ion Exchange Chromatography: A Multiscale Modeling Study Journal Article
- Elucidating sequence and solvent specific design targets to protect and stabilize enzymes for biocatalysis in ionic liquids Journal Article
- Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts Journal Article
- Enhanced mechanosensing of cells in synthetic 3D matrix with controlled biophysical dynamics Journal Article
- Essential slow degrees of freedom in protein-surface simulations: A metadynamics investigation Journal Article
- Far-Red Emission of mPlum Fluorescent Protein Results from Excited-State Interconversion between Chromophore Hydrogen-Bonding States Journal Article
- Fluorescence from Multiple Chromophore Hydrogen-Bonding States in the Far-Red Protein TagRFP675 Journal Article
- Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics Journal Article
- From phage display to structure: an interplay of enthalpy and entropy in the binding of the LDHSLHS polypeptide to silica Journal Article
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Journal Article
- Guidelines for the analysis of free energy calculations Journal Article
- Hydrogen Bond Flexibility Correlates with Stokes Shift in mPlum Variants Journal Article
- Hydrogen deuterium exchange defines catalytically linked regions of protein flexibility in the catechol O-methyltransferase reaction Journal Article
- Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics Journal Article
- Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation Journal Article
- In-Cell NMR within Budding Yeast Reveals Cytoplasmic Masking of Hydrophobic Residues of FG Repeats Journal Article
- Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential Journal Article
- Instabilities in granular binary mixtures at moderate densities Journal Article
- Interaction of Hyaluronan Binding Peptides with Glycosaminoglycans in Poly(ethylene glycol) Hydrogels Journal Article
- Interaction of L-Phenylalanine with a Phospholipid Monolayer at the Water-Air Interface Journal Article
- Interactions of Protein Kinase C-α C1A and C1B Domains with Membranes: A Combined Computational and Experimental Study Journal Article
- Investigating the Role of Phosphorylation in the Binding of Silaffin Peptide R5 to Silica with Molecular Dynamics Simulations Journal Article
- Investigating the mutation resistance of nonnucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations Journal Article
- Kinase Activation by Small Conformational Changes Journal Article
- Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset Journal Article
- Lytic Polysaccharide Monooxygenases ScLPMO10B and ScLPMO10C Are Stable in Ionic Liquids As Determined by Molecular Simulations Journal Article
- Mechanism of Competitive Inhibition and Destabilization of Acidothermus cellulolyticus Endoglucanase 1 by Ionic Liquids Journal Article
- Membrane Docking Geometry and Target Lipid Stoichiometry of Membrane-Bound PKCα C2 Domain: A Combined Molecular Dynamics and Experimental Study Journal Article
- Memory Unlocks the Future of Biomolecular Dynamics: Transformative Tools to Uncover Physical Insights Accurately and Efficiently Journal Article
- Methamphetamine Activates Toll-Like Receptor 4 to Induce Central Immune Signaling within the Ventral Tegmental Area and Contributes to Extracellular Dopamine Increase in the Nucleus Accumbens Shell Journal Article
- Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products Journal Article
- Microfluidics-based selection of red-fluorescent proteins with decreased rates of photobleaching Journal Article
- Microscopic Insights into the NMR Relaxation-Based Protein Conformational Entropy Meter Journal Article
- Modeling of Arylamide Helix Mimetics in the p53 Peptide Binding Site of hDM2 Suggests Parallel and Anti-Parallel Conformations Are Both Stable Journal Article
- Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces Journal Article
- Molecular Mechanism of Membrane Binding of the GRP1 PH Domain Journal Article
- Molecular dynamics investigation of the ionic liquid/enzyme interface: Application to engineering enzyme surface charge Journal Article
- Multistep Drug Intercalation: Molecular Dynamics and Free Energy Studies of the Binding of Daunomycin to DNA Journal Article
- Myosin 7b is a regulatory long noncoding RNA (lncMYH7b) in the human heart Journal Article
- Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength Journal Article
- Oligodeoxynucleotides containing 2 '-amino-LNA nucleotides as constrained morpholino phosphoramidate and phosphorodiamidate monomers Journal Article
- On the advantages of exploiting memory in Markov state models for biomolecular dynamics Journal Article
- Overview of the SAMPL5 host-guest challenge: Are we doing better? Journal Article
- Parameterization of General Organic Polymers within the Open Force Field Framework Journal Article
- Patterning of Self-Assembled Monolayers of Amphiphilic Multisegment Ligands on Nanoparticles and Design Parameters for Protein Interactions Journal Article
- Plasticity of Intermediate Filament Subunits Journal Article
- Polarization at metal-biomolecular interfaces in solution Journal Article
- Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics Journal Article
- Regulatory approved monoclonal antibodies contain framework mutations predicted from human antibody repertoires Journal Article
- Replica exchange and expanded ensemble simulations as Gibbs sampling: Simple improvements for enhanced mixing Journal Article
- Scalable and Selective Dispersion of Semiconducting Arc-Discharged Carbon Nanotubes by Dithiafulvalene/Thiophene Copolymers for Thin Film Transistors Journal Article
- Scaling of Polymer Dynamics at an Oil-Water Interface in Regimes Dominated by Viscous Drag and Desorption-Mediated Flights Journal Article
- Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities Journal Article
- Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient CO2 Reduction Journal Article
- Single Molecule Diffusion of Membrane-Bound Proteins: Window into Lipid Contacts and Bilayer Dynamics Journal Article
- Single Molecule Dynamics on Hydrophobic Self-Assembled Monolayers Journal Article
- Single-Molecule Insights into Retention at a Reversed-Phase Chromatographic Interface Journal Article
- Skip residues modulate the structural properties of the myosin rod and guide thick filament assembly Journal Article
- Temperature dependence of protein motions in a thermophilic dihydrofolate reductase and its relationship to catalytic efficiency Journal Article
- Testing for physical validity in molecular simulations Journal Article
- The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition Journal Article
- The Partitioning of Small Aromatic Molecules to Air-Water and Phospholipid Interfaces Mediated by Non-Hydrophobic Interactions Journal Article
- Thermodynamics of Coupled Protein Adsorption and Stability Using Hybrid Monte Carlo Simulations Journal Article
- Three-dimensional structure determination from a single view Journal Article
- Toward Learned Chemical Perception of Force Field Typing Rules Journal Article
- Toward the Rational Design of p53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant Journal Article
- Transmembrane Peptides Used to Investigate the Homo-Oligomeric Interface and Binding Hotspot of Latent Membrane Protein 1 Journal Article
- Unbiased Clustering of Molecular Dynamics for Spatially Resolved Analysis of Chemically Heterogeneous Surfaces Journal Article
- Understanding the origin of liquid crystal ordering of ultrashort double-stranded DNA Journal Article
- Visualizing electron rearrangement in space and time during the transition from a molecule to atoms Journal Article
- Water Dynamics in the Hydration Shells of Biomolecules Journal Article
- Water Hydrogen Bond Dynamics in Aqueous Solutions of Amphiphiles Journal Article
- Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups Journal Article