| scholarly article | Q13442814 |
| P356 | DOI | 10.1103/PHYSREVLETT.112.240602 |
| P698 | PubMed publication ID | 24996077 |
| P50 | author | Michele Parrinello | Q479473 |
| Gregory A. Voth | Q57509235 | ||
| P2093 | author name string | James F Dama | |
| P2860 | cites work | Multicanonical ensemble: A new approach to simulate first-order phase transitions | Q21698968 |
| Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method | Q27336076 | ||
| Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States | Q27349838 | ||
| Analysis of the convergence of the 1t and Wang-Landau algorithms in the calculation of multidimensional integrals | Q27351211 | ||
| Approaching a parameter-free metadynamics | Q27444510 | ||
| Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems | Q30485543 | ||
| Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition | Q33777769 | ||
| Escaping free-energy minima | Q34151010 | ||
| A self-learning algorithm for biased molecular dynamics | Q34200169 | ||
| Local elevation: a method for improving the searching properties of molecular dynamics simulation. | Q34309917 | ||
| Flexible docking in solution using metadynamics | Q34396573 | ||
| Molecular dynamics simulations of biomolecules | Q34799927 | ||
| Using sketch-map coordinates to analyze and bias molecular dynamics simulations | Q35887074 | ||
| High-pressure polymeric phases of carbon dioxide | Q37159108 | ||
| Nucleotide-dependent conformational states of actin | Q37293283 | ||
| Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers | Q40632607 | ||
| Determination of solvation free energies by adaptive expanded ensemble molecular dynamics | Q44989193 | ||
| Adaptive biasing force method for scalar and vector free energy calculations | Q46830946 | ||
| A boundary correction algorithm for metadynamics in multiple dimensions | Q46855901 | ||
| Optimization of expanded ensemble methods | Q47206131 | ||
| Metadynamics with Adaptive Gaussians | Q49119989 | ||
| Free energy calculations: an efficient adaptive biasing potential method | Q51613069 | ||
| Wang-Landau algorithm: a theoretical analysis of the saturation of the error | Q51900266 | ||
| On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach | Q51913913 | ||
| Fast algorithm to calculate density of states | Q51914706 | ||
| Optimizing the ensemble for equilibration in broad-histogram Monte Carlo simulations | Q51982267 | ||
| Multidimensional view of amyloid fibril nucleation in atomistic detail. | Q53094754 | ||
| Future paths for integer programming and links to artificial intelligence | Q55934114 | ||
| Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias | Q56093105 | ||
| Stochastic Approximation Algorithms and Applications | Q56519599 | ||
| PLUMED: A portable plugin for free-energy calculations with molecular dynamics | Q56766568 | ||
| The role of water in host-guest interaction | Q57943293 | ||
| Equilibrium Free Energies from Nonequilibrium Metadynamics | Q57943375 | ||
| Using collective variables to drive molecular dynamics simulations | Q57955149 | ||
| Metadynamics convergence law in a multidimensional system | Q58325567 | ||
| New advances in metadynamics | Q58465772 | ||
| Assessing the Accuracy of Metadynamics† | Q58465804 | ||
| Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase | Q59090573 | ||
| P433 | issue | 24 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 240602 | |
| P577 | publication date | 2014-06-18 | |
| P1433 | published in | Physical Review Letters | Q2018386 |
| P1476 | title | Well-tempered metadynamics converges asymptotically | |
| P478 | volume | 112 |
| Q59843458 | A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics |
| Q42380933 | A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4. |
| Q50750010 | A perturbative solution to metadynamics ordinary differential equation. |
| Q50193289 | A variational conformational dynamics approach to the selection of collective variables in metadynamics |
| Q92518183 | Adaptive landscape flattening allows the design of both enzyme: Substrate binding and catalytic power |
| Q60961473 | An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber |
| Q41199761 | Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study |
| Q36927467 | Current state of theoretical and experimental studies of the voltage-dependent anion channel (VDAC) |
| Q51664970 | DNA denaturation bubbles: free-energy landscape and nucleation/closure rates |
| Q48043997 | Dimerization and conformation-related free energy landscapes of dye-tagged amyloid-β12-28 linked to FRET experiments |
| Q39788731 | Empirical Corrections to the Amber RNA Force Field with Target Metadynamics. |
| Q34470106 | Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering |
| Q42424805 | Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions |
| Q38818418 | Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics |
| Q36362316 | Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction |
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| Q47161639 | Insilico direct folding of thrombin-binding aptamer G-quadruplex at all-atom level |
| Q35062738 | Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps |
| Q98568595 | Ligand binding free-energy calculations with funnel metadynamics |
| Q37711622 | Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations |
| Q41316433 | Mapping transiently formed and sparsely populated conformations on a complex energy landscape |
| Q26995296 | Metadynamics studies of crystal nucleation |
| Q34925820 | Molecular-dynamics simulations of urea nucleation from aqueous solution |
| Q47895705 | Multisystem altruistic metadynamics-Well-tempered variant. |
| Q37095958 | Nanomechanics of Type I Collagen |
| Q47615289 | Optimal updating magnitude in adaptive flat-distribution sampling. |
| Q47194910 | Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations |
| Q37725033 | Polymorphism at 129 dictates metastable conformations of the human prion protein N-terminal β-sheet. |
| Q57289952 | Protein Conformational Transitions from All-Atom Adaptively Biased Path Optimization |
| Q37194421 | QM/MM free energy simulations: recent progress and challenges |
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| Q46287008 | Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers. |
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| Q53152881 | Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. |
| Q51825475 | Sculpting bespoke mountains: Determining free energies with basis expansions. |
| Q33660041 | Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics |
| Q56979785 | Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding |
| Q47599911 | Some connections between importance sampling and enhanced sampling methods in molecular dynamics. |
| Q57952194 | The interaction with gold suppresses fiber-like conformations of the amyloid β (16–22) peptide |
| Q53239658 | μ-tempered metadynamics: Artifact independent convergence times for wide hills |
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