| Nome |
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Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration, file e398c37e-087b-179a-e053-3705fe0a4cff
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457
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Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories, file e398c37b-e746-179a-e053-3705fe0a4cff
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221
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Structural insights into the osteopontin-aptamer complex by molecular dynamics simulations, file e398c37d-2505-179a-e053-3705fe0a4cff
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135
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About a world where second law of thermodynamics can be violated, file e398c378-f520-179a-e053-3705fe0a4cff
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129
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Electrostatic interactions in phospholipid membranes revealed by coherent 2D IR spectroscopy, file e398c378-a4dc-179a-e053-3705fe0a4cff
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121
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Polarizability relaxation in water/ethanol mixtures, file e398c381-830d-179a-e053-3705fe0a4cff
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110
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Photochemical reactivity of 1,6-methano[10]annulene, file e398c37b-f40e-179a-e053-3705fe0a4cff
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82
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Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code, file e398c379-46c0-179a-e053-3705fe0a4cff
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30
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A photochromic azobenzene peptidomimetic of a β-turn model peptide structure as a conformational switch, file e398c37e-7e13-179a-e053-3705fe0a4cff
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26
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Cu(Proline)2 Complex: A Model of Bio-Copper Structural Ambivalence, file a2e06ec4-db5b-4eb4-97dd-6d21f85d1a96
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23
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Inorganic Anion Recognition in Aqueous Solution by Coupling Nearby Highly Hydrophilic and Hydrophobic Moieties in a Macrocyclic Receptor, file e7a63182-bf2f-4b12-89dd-524ad3969a75
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13
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Polyamine-polycarboxylate metal complexes with different biological effectiveness as nitric oxide scavengers. Clues for drug design, file e398c37a-8899-179a-e053-3705fe0a4cff
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6
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A fluorescent receptor for halide recognition: clues for the design of anion chemosensors, file e398c379-2491-179a-e053-3705fe0a4cff
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5
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Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route, file e398c378-df64-179a-e053-3705fe0a4cff
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4
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Path-breaking schemes for nonequilibrium free energy calculations, file e398c378-ec05-179a-e053-3705fe0a4cff
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4
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A molecular dynamics study of translational-rotation coupling in the NaCN plastic cystal, file e398c379-19ff-179a-e053-3705fe0a4cff
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4
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Annealed importance sampling with constant cooling rate, file e398c379-1a3d-179a-e053-3705fe0a4cff
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4
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Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding, file e398c379-1aed-179a-e053-3705fe0a4cff
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4
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Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation, file e398c37c-a8bd-179a-e053-3705fe0a4cff
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4
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Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework, file e398c37c-dbd1-179a-e053-3705fe0a4cff
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4
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Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states, file e398c37d-c1be-179a-e053-3705fe0a4cff
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4
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Hydration and hydrogen bonding of carbonyls in dimyristoyl-phosphatidylcholine bilayer, file e398c378-9f59-179a-e053-3705fe0a4cff
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3
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Calculation of the elastic coherent neutron scattering spectra from molecular dynamics data: the NaCN plastic crystal, file e398c379-1c09-179a-e053-3705fe0a4cff
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3
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Electrical response in chemical potential equalization schemes, file e398c379-224f-179a-e053-3705fe0a4cff
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3
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Glycerol condensed phases Part I. A molecular dynamics study, file e398c379-2369-179a-e053-3705fe0a4cff
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3
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Local sampling in steered Monte Carlo simulations decreases dissipation and enhances free energy estimates via nonequilibrium work theorems, file e398c379-25c1-179a-e053-3705fe0a4cff
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3
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Resolving capacity of infrared–visible sum frequency generation microscopy to address discrete structural realizations of a protein at interface, file e398c37a-aea5-179a-e053-3705fe0a4cff
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3
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II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands, file e398c37b-25cf-179a-e053-3705fe0a4cff
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3
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Nonequilibrium work theorems applied to transitions between configurational domains, file e398c37b-d2de-179a-e053-3705fe0a4cff
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3
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A study on the anisole-water complex by molecular beam-electronic spectroscopy and molecular mechanics calculations, file e398c378-a21a-179a-e053-3705fe0a4cff
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2
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Tuning the emission properties of fluorescent ligands by changing pH: the unusual case of an acridine-containing polyamine macrocycle, file e398c378-e717-179a-e053-3705fe0a4cff
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2
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Journal of Theoretical and Computational Science: Open Access, A Bridge to Link Knowledge from Chemistry, Physics, Biology and More, file e398c378-ee46-179a-e053-3705fe0a4cff
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2
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Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations, file e398c378-fa4f-179a-e053-3705fe0a4cff
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2
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Is the T-shaped toluene dimer a stable intermolecular complex?, file e398c379-1a4a-179a-e053-3705fe0a4cff
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2
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Esperimenti numerici: metodi e applicazioni, file e398c379-1bcf-179a-e053-3705fe0a4cff
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2
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A potential of mean force estimator based on nonequilibrium work exponential averages, file e398c379-20d9-179a-e053-3705fe0a4cff
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2
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Computing Free Energy Differences of Configurational Basins, file e398c379-4123-179a-e053-3705fe0a4cff
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2
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Simulations in generalized ensembles through noninstantaneous switches, file e398c379-80d4-179a-e053-3705fe0a4cff
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2
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Conformational distribution of gas-phase glycerol, file e398c378-98bf-179a-e053-3705fe0a4cff
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1
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Density functional calculation of structural and vibrational properties of glycerol, file e398c378-a472-179a-e053-3705fe0a4cff
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1
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Misfolding pathways of the prion protein probed by molecular dynamics simulations, file e398c378-a474-179a-e053-3705fe0a4cff
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1
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Fluorescence emissions and torsional conformations in pi-conjugated chains of PolyDCHD-HS, file e398c378-a4dd-179a-e053-3705fe0a4cff
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1
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Two-dimensional infrared spectroscopy of a structured liquid: Neat formamide, file e398c378-a4de-179a-e053-3705fe0a4cff
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1
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ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level, file e398c378-a4df-179a-e053-3705fe0a4cff
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1
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Optimal weights in serial generalized-ensemble simulations, file e398c378-b422-179a-e053-3705fe0a4cff
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1
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Convective replica-exchange in ergodic regimes, file e398c378-fa50-179a-e053-3705fe0a4cff
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1
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Towards a polarizable force field for molecular liquids, file e398c379-1a00-179a-e053-3705fe0a4cff
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1
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The nature of intermolecular interactions between aromatic amino acid residues, file e398c379-1a49-179a-e053-3705fe0a4cff
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1
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Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer, file e398c379-1a4c-179a-e053-3705fe0a4cff
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1
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Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine, file e398c379-1a66-179a-e053-3705fe0a4cff
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1
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Insights into positron annihilation lifetime spectroscopy by molecular dynamics simulations. Free-volume calculations for liquid and glassy glycerol, file e398c379-1aee-179a-e053-3705fe0a4cff
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1
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The ultrafast dynamics of liquid 1-octanol measured by femtosecond optical Kerr effect, file e398c379-1b25-179a-e053-3705fe0a4cff
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1
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Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators, file e398c379-1b27-179a-e053-3705fe0a4cff
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1
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Domain formation in lipid bilayers probed by two-dimensional infrared spectroscopy, file e398c379-1b62-179a-e053-3705fe0a4cff
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1
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Dynamics of liquid benzene: A cage analysis, file e398c379-1b94-179a-e053-3705fe0a4cff
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1
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Approximating nonequilibrium processes using a collection of surrogate diffusion models, file e398c379-1c49-179a-e053-3705fe0a4cff
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1
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Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations, file e398c379-1c4b-179a-e053-3705fe0a4cff
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1
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Simulated structure, dynamics and vibrational spectra of liquid benzene, file e398c379-1d5a-179a-e053-3705fe0a4cff
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1
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Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions”, file e398c379-1e49-179a-e053-3705fe0a4cff
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1
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Polarization entanglement of sum-frequency photons: A tool to probe the Markovian limit, file e398c379-1ee7-179a-e053-3705fe0a4cff
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1
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The fast dynamics of benzene in the liquid phase. Part II. A molecular dynamics simulation, file e398c379-2067-179a-e053-3705fe0a4cff
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1
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Excited state photoelectron spectroscopy of anisole, file e398c379-20ce-179a-e053-3705fe0a4cff
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1
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Stacking and T-shape competition in aromatic−aromatic amino acid interactions, file e398c379-20cf-179a-e053-3705fe0a4cff
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1
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Molecular mechanics and dynamics calculations to bridge molecular structure information and spectroscopic measurements on complexes of aromatic compounds, file e398c379-20d0-179a-e053-3705fe0a4cff
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1
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Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations, file e398c379-20d2-179a-e053-3705fe0a4cff
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1
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Serial generalized ensemble simulations of biomolecules with self-consistent determination of weights, file e398c379-20dc-179a-e053-3705fe0a4cff
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1
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Thermodynamics of stacking interactions in proteins, file e398c379-216a-179a-e053-3705fe0a4cff
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1
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Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat, file e398c379-21ac-179a-e053-3705fe0a4cff
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1
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Energetic fitness of histidine protonation states in PDB structures, file e398c379-21d7-179a-e053-3705fe0a4cff
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1
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Problems in molecular dynamics of condensed phases, file e398c379-21d9-179a-e053-3705fe0a4cff
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1
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Key role of the polarization anisotropy of water in modeling classical polarizable force fields, file e398c379-21da-179a-e053-3705fe0a4cff
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1
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The absorption spectrum of anisole and the anisole/CO2 1:1-cluster. The influence of intermolecular interaction on intramolecular vibrations, file e398c379-2253-179a-e053-3705fe0a4cff
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1
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Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases, file e398c379-2254-179a-e053-3705fe0a4cff
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1
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A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle, file e398c379-2334-179a-e053-3705fe0a4cff
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1
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Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)], file e398c379-2336-179a-e053-3705fe0a4cff
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1
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Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent”, file e398c379-241e-179a-e053-3705fe0a4cff
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1
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Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures, file e398c379-241f-179a-e053-3705fe0a4cff
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1
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Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations, file e398c379-2464-179a-e053-3705fe0a4cff
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1
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Improving fast-switching free energy estimates by dynamical freezing, file e398c379-2467-179a-e053-3705fe0a4cff
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1
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Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations, file e398c379-2493-179a-e053-3705fe0a4cff
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1
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Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments, file e398c379-2495-179a-e053-3705fe0a4cff
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1
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Nonequilibrium candidate Monte Carlo simulations with configurational freezing schemes, file e398c379-2497-179a-e053-3705fe0a4cff
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1
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Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine, file e398c379-24d0-179a-e053-3705fe0a4cff
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1
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Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)], file e398c379-2549-179a-e053-3705fe0a4cff
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1
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Dynamics and structure of liquid and supercooled liquid m-toluidine investigated by molecular dynamics simulations, file e398c379-254b-179a-e053-3705fe0a4cff
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1
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The fast dynamics of benzene in the liquid phase. Part I. Optical Kerr effect experimental investigation, file e398c379-25bf-179a-e053-3705fe0a4cff
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1
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|
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method, file e398c379-25fd-179a-e053-3705fe0a4cff
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1
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|
Exploiting configurational freezing in nonequilibrium Monte Carlo simulations, file e398c379-25fe-179a-e053-3705fe0a4cff
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1
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Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion, file e398c379-26af-179a-e053-3705fe0a4cff
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1
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Nonequilibrium work relations for systems subject to mechanical and thermal changes, file e398c379-26b0-179a-e053-3705fe0a4cff
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1
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Excitonic effects in two-dimensional vibrational spectra of liquid formamide, file e398c379-26b1-179a-e053-3705fe0a4cff
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1
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Structural properties of a membrane associated anchor dipeptide, file e398c379-26b3-179a-e053-3705fe0a4cff
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1
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Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems, file e398c379-279d-179a-e053-3705fe0a4cff
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1
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Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations, file e398c379-27d6-179a-e053-3705fe0a4cff
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1
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Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy, file e398c379-27d7-179a-e053-3705fe0a4cff
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1
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Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair, file e398c379-2858-179a-e053-3705fe0a4cff
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1
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Elastic barrier dynamical freezing in free energy calculations: A way to speed up nonequilibrium molecular dynamics simulations by orders of magnitude, file e398c37a-aea6-179a-e053-3705fe0a4cff
|
1
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Excitonic effects in the 2DIR spectra of liquid formamide, file e398c37a-c6dd-179a-e053-3705fe0a4cff
|
1
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Indigo chromophores and pigments: Structure and dynamics, file e398c37e-aef8-179a-e053-3705fe0a4cff
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1
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Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement, file e398c37e-b88e-179a-e053-3705fe0a4cff
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1
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| Totale |
1.494 |