标题
New advances in metadynamics
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 2, Issue 5, Pages 771-779
出版商
Wiley
发表日期
2012-04-03
DOI
10.1002/wcms.1103
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Energy Landscape of the Prion Protein Helix 1 Probed by Metadynamics and NMR
- (2012) Carlo Camilloni et al. BIOPHYSICAL JOURNAL
- The Different Flexibility of c-Src and c-Abl Kinases Regulates the Accessibility of a Druggable Inactive Conformation
- (2012) Silvia Lovera et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ
- (2011) Marco D'Abramo et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations
- (2011) Xevi Biarnés et al. COMPUTER PHYSICS COMMUNICATIONS
- Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap
- (2011) Vojtěch Spiwok et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing the Quality of the OPEP Coarse-Grained Force Field
- (2011) Alessandro Barducci et al. Journal of Chemical Theory and Computation
- Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles
- (2011) Yong Zhang et al. Journal of Chemical Theory and Computation
- A Hybrid All-Atom Structure-Based Model for Protein Folding and Large Scale Conformational Transitions
- (2011) Ludovico Sutto et al. Journal of Chemical Theory and Computation
- A chirality-based metrics for free-energy calculations in biomolecular systems
- (2011) Adriana Pietropaolo et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- λ-Metadynamics Approach To Compute Absolute Solvation Free Energy
- (2011) Pan Wu et al. Journal of Physical Chemistry Letters
- Flux Tempered Metadynamics
- (2011) Sadanand Singh et al. JOURNAL OF STATISTICAL PHYSICS
- Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer
- (2011) Yingteng Zhai et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale
- (2011) Fabio Pietrucci et al. PHYSICAL REVIEW LETTERS
- Simplifying the representation of complex free-energy landscapes using sketch-map
- (2011) Michele Ceriotti et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Metadynamics
- (2011) Alessandro Barducci et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multicanonical molecular dynamics simulations combined with Metadynamics for the free energy landscape of a biomolecular system with high energy barriers
- (2010) Yasushige Yonezawa et al. CHEMICAL PHYSICS LETTERS
- Targeting biomolecular flexibility with metadynamics
- (2010) Vanessa Leone et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Comparing the Efficiency of Biased and Unbiased Molecular Dynamics in Reconstructing the Free Energy Landscape of Met-Enkephalin
- (2010) Ludovico Sutto et al. Journal of Chemical Theory and Computation
- Metadynamics As a Tool for Mapping the Conformational and Free-Energy Space of Peptides — The Alanine Dipeptide Case Study
- (2010) Jiří Vymětal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Enhanced Sampling in the Well-Tempered Ensemble
- (2010) M. Bonomi et al. PHYSICAL REVIEW LETTERS
- A self-learning algorithm for biased molecular dynamics
- (2010) Gareth A. Tribello et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Atomic-Level Characterization of the Structural Dynamics of Proteins
- (2010) D. E. Shaw et al. SCIENCE
- PLUMED: A portable plugin for free-energy calculations with molecular dynamics
- (2009) Massimiliano Bonomi et al. COMPUTER PHYSICS COMMUNICATIONS
- On the calculation of puckering free energy surfaces
- (2009) M. Sega et al. JOURNAL OF CHEMICAL PHYSICS
- ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
- (2009) M. J. Harvey et al. Journal of Chemical Theory and Computation
- A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1
- (2009) Fabio Pietrucci et al. Journal of Chemical Theory and Computation
- Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics
- (2009) M. Bonomi et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Substrate Binding Mechanism of HIV-1 Protease from Explicit-Solvent Atomistic Simulations
- (2009) Fabio Pietrucci et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Rapid equilibrium sampling initiated from nonequilibrium data
- (2009) X. Huang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Continuous metadynamics in essential coordinates as a tool for free energy modelling of conformational changes
- (2008) Vojtěch Spiwok et al. JOURNAL OF MOLECULAR MODELING
- The Unfolded Ensemble and Folding Mechanism of the C-Terminal GB1 β-Hairpin
- (2008) Massimiliano Bonomi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
- Diffusive reaction dynamics on invariant free energy profiles
- (2008) S. V. Krivov et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
- (2008) Alessandro Laio et al. REPORTS ON PROGRESS IN PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search