| Nome |
# |
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Using metadynamics to explore complex free-energy landscapes, file dd8a4bf8-bddf-20a0-e053-d805fe0a8cb0
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2.794
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Clustering by fast search-and-find of density peaks, file dd8a4bf7-9b63-20a0-e053-d805fe0a8cb0
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2.153
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Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations, file dd8a4bf9-081d-20a0-e053-d805fe0a8cb0
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127
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Computational design of cyclic peptides for the customized oriented immobilization of globular proteins, file dd8a4bf7-906e-20a0-e053-d805fe0a8cb0
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123
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Simulation of Iron at Earth's Core Conditions, file dd8a4bf7-0414-20a0-e053-d805fe0a8cb0
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117
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A Markov state modeling analysis of sliding dynamics of a 2D model, file dd8a4bf7-e7f0-20a0-e053-d805fe0a8cb0
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46
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The intrinsic dimension of protein sequence evolution, file dd8a4bf8-84a0-20a0-e053-d805fe0a8cb0
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46
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Intrinsic dimension of data representations in deep neural networks, file dd8a4bf8-c6f3-20a0-e053-d805fe0a8cb0
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44
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Fusing simulation and experiment: The effect of mutations on the structure and activity of the influenza fusion peptide, file dd8a4bf7-60a3-20a0-e053-d805fe0a8cb0
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43
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A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation, file dd8a4bf7-84ad-20a0-e053-d805fe0a8cb0
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39
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A simple and efficient statistical potential for scoring ensembles of protein structures, file dd8a4bf7-17c7-20a0-e053-d805fe0a8cb0
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38
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Estimating the intrinsic dimension of datasets by a minimal neighborhood information, file dd8a4bf7-e77f-20a0-e053-d805fe0a8cb0
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36
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New views on phototransduction from atomic force microscopy and single molecule force spectroscopy on native rods, file dd8a4bf8-1b55-20a0-e053-d805fe0a8cb0
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36
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The permeation mechanism of organic cations through a CNG mimic channel, file dd8a4bf8-3f31-20a0-e053-d805fe0a8cb0
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32
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A Monte Carlo approach to the conformal bootstrap, file 0a5fd76b-6cb8-420f-bb4d-ffad020dea8d
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31
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Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT, file dd8a4bf7-4a88-20a0-e053-d805fe0a8cb0
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31
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The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments, file dd8a4bf7-66f7-20a0-e053-d805fe0a8cb0
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29
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Data segmentation based on the local intrinsic dimension, file dd8a4bf8-c735-20a0-e053-d805fe0a8cb0
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28
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A common root for coevolution and substitution rate variability in protein sequence evolution, file dd8a4bf8-ab4c-20a0-e053-d805fe0a8cb0
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26
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Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost, file dd8a4bf7-8953-20a0-e053-d805fe0a8cb0
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25
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New views on phototransduction from atomic force microscopy and single molecule force spectroscopy on native rods, file dd8a4bf7-ec5c-20a0-e053-d805fe0a8cb0
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24
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Brain network dynamics during spontaneous strategy shifts and incremental task optimization, file dd8a4bf8-c678-20a0-e053-d805fe0a8cb0
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23
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A candidate ion-retaining state in the inward-facing conformation of sodium/galactose symporter: Clues from atomistic simulations, file dd8a4bf7-e4b7-20a0-e053-d805fe0a8cb0
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22
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Exploring the Universe of Protein Structures beyond the Protein Data Bank, file dd8a4bf7-f2f2-20a0-e053-d805fe0a8cb0
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18
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Non-Markovian effects on protein sequence evolution due to site dependent substitution rates, file dd8a4bf7-5b5e-20a0-e053-d805fe0a8cb0
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17
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Metadynamics surfing on topology barriers: the CP N−1 case, file dd8a4bf7-66e4-20a0-e053-d805fe0a8cb0
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15
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Shape and area fluctuation effects on nucleation theory, file dd8a4bf7-8b63-20a0-e053-d805fe0a8cb0
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15
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Using metadynamics to explore complex free-energy landscapes, file dd8a4bf8-ac5d-20a0-e053-d805fe0a8cb0
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10
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Computational design of cyclic peptides for the customized oriented immobilization of globular proteins, file dd8a4bf7-5b5c-20a0-e053-d805fe0a8cb0
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7
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Prune and distill: similar reformatting of image information along rat visual cortex and deep neural networks, file 5ab2f302-a8f3-433a-ba0e-63b5f646efe3
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4
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Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics, file dd8a4bf7-2282-20a0-e053-d805fe0a8cb0
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4
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Role of Enzyme Flexibility in Ligand Access and Egress to Active Site: Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4, file dd8a4bf7-5aae-20a0-e053-d805fe0a8cb0
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4
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Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost, file dd8a4bf7-5b5d-20a0-e053-d805fe0a8cb0
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3
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Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations, file dd8a4bf7-140b-20a0-e053-d805fe0a8cb0
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2
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Force generation in lamellipodia is a probabilistic process with fast growth and retraction events, file dd8a4bf7-140e-20a0-e053-d805fe0a8cb0
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2
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Protein folding with combined parallel tempering and metadynamics, file dd8a4bf7-23ed-20a0-e053-d805fe0a8cb0
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2
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Calculating thermodynamics properties of quantum systems by a non-Markovian Monte Carlo procedure, file dd8a4bf7-278a-20a0-e053-d805fe0a8cb0
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2
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Markov state modeling of sliding friction, file dd8a4bf7-5a4c-20a0-e053-d805fe0a8cb0
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2
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In Silico Design of Short Peptides as Sensing Elements for Phenolic Compounds, file dd8a4bf7-5aaf-20a0-e053-d805fe0a8cb0
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2
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fMRI single trial discovery of spatio-temporal brain activity patterns, file dd8a4bf7-6056-20a0-e053-d805fe0a8cb0
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2
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Protein-protein structure prediction by scoring molecular dynamics trajectories of putative poses, file dd8a4bf7-60a0-20a0-e053-d805fe0a8cb0
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2
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Permeability Coefficients of Lipophilic Compounds Estimated by Computer Simulations, file dd8a4bf7-60a1-20a0-e053-d805fe0a8cb0
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2
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Promoting transparency and reproducibility in enhanced molecular simulations, file dd8a4bf8-7557-20a0-e053-d805fe0a8cb0
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2
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Predicting the Affinity of Peptides to Major Histocompatibility Complex Class II by Scoring Molecular Dynamics Simulations, file dd8a4bf8-a396-20a0-e053-d805fe0a8cb0
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2
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Computing the Free Energy without Collective Variables, file dd8a4bf8-d806-20a0-e053-d805fe0a8cb0
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2
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Robust inference of causality in high-dimensional processes from the Information Imbalance of distance ranks, file 31092297-8e53-48e1-b542-0b34a403b8d5
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1
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A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations, file dd8a4bf7-1294-20a0-e053-d805fe0a8cb0
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1
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Systematic improvement of classical nucleation theory, file dd8a4bf7-13f5-20a0-e053-d805fe0a8cb0
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1
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Multidimensional View of Amyloid Fibril Nucleation in Atomistic Detail, file dd8a4bf7-17c9-20a0-e053-d805fe0a8cb0
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1
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Cytoskeletal actin networks in motile cells are critically self-organized systems synchronized by mechanical interactions, file dd8a4bf7-17db-20a0-e053-d805fe0a8cb0
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1
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Clustering by fast search-and-find of density peaks, file dd8a4bf7-18dc-20a0-e053-d805fe0a8cb0
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1
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Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer, file dd8a4bf7-1dfa-20a0-e053-d805fe0a8cb0
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1
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Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics, file dd8a4bf7-2287-20a0-e053-d805fe0a8cb0
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1
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A bias-exchange approach to protein folding, file dd8a4bf7-2611-20a0-e053-d805fe0a8cb0
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1
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Equilibrium free energies from non-equilibrium metadynamics, file dd8a4bf7-2e93-20a0-e053-d805fe0a8cb0
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1
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Designing High-Affinity Peptides for Organic Molecules by Explicit Solvent Molecular Dynamics, file dd8a4bf7-7ac4-20a0-e053-d805fe0a8cb0
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1
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A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels, file dd8a4bf7-98e1-20a0-e053-d805fe0a8cb0
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1
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BACHSCORE. A tool for evaluating efficiently and reliably the quality of large sets of protein structures, file dd8a4bf7-d543-20a0-e053-d805fe0a8cb0
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1
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Peptide biosensors for anticancer drugs: Design in silico to work in denaturizing environment, file dd8a4bf7-e5e2-20a0-e053-d805fe0a8cb0
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1
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Binding affinity prediction of nanobody-protein complexes by scoring of molecular dynamics trajectories, file dd8a4bf7-eb05-20a0-e053-d805fe0a8cb0
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1
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A molecular spring for vision, file dd8a4bf8-5b88-20a0-e053-d805fe0a8cb0
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1
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The Subtle Trade-Off between Evolutionary and Energetic Constraints in Protein-Protein Interactions, file dd8a4bf8-9fb4-20a0-e053-d805fe0a8cb0
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1
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Metadynamics: A Unified Framework for Accelerating Rare Events and Sampling Thermodynamics and Kinetics, file dd8a4bf8-adcb-20a0-e053-d805fe0a8cb0
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1
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Automatic classification of single-molecule force spectroscopy traces from heterogeneous samples, file dd8a4bf8-d743-20a0-e053-d805fe0a8cb0
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1
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| Totale |
6.053 |