1993 Free energy calculations- Applications to chemical and biochemical phenomena.pdf
2002 Escaping free-energy minima.pdf
2006 Crystal structure transformations in SiO2 from classical and ab initio metadynamics.pdf
2008 Metadynamics- a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science.pdf
2008 Well-Tempered Metadynamics-A Smoothly Converging and Tunable Free-Energy Method.pdf
2009 Basic ingredients of free energy calculations A review.pdf
2011 Metadynamics.pdf
2012 New advances in metadynamics.pdf
2013 From Metadynamics to Dynamics.pdf
2014 Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration.pdf
2016 Crystal Nucleation in Liquids- Open Questions and Future Challenges in Molecular Dynamics Simulations.pdf
2016 蛋白质结构变化的多尺度模拟及控制机制分析_韩孟之.pdf
2018_Molecular dynamics simulations of liquid silica crystallization.pdf
2020 Pathways for the formation of ice polymorphs from water predicted by a metadynamics method.pdf
2020_Using metadynamics to explore complex free-energy landscapes.pdf
2021 Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials.pdf
2016 蛋白质结构变化的多尺度模拟及控制机制分析_韩孟之.pdf
CuZr非晶合金玻璃形成能力、塑性变形单元及晶化问题的原子尺度理论研究.pdf
Na-,K-,Ca-蒙脫石分子動力學與元動力學模擬_江舒棋.pdf
亚硝酸和硝酸气液界面形成及有机物参与成核机理的理论研究.pdf
使用Harmonic Linear Discriminant Analysis方法研究多个柔性蛋白质区域的构象变化.pdf
固有无序蛋白结构系综的分子动力学模拟研究.pdf
基于Metadynamic的分子动力学模拟建立受体活性区分模型.pdf
基于深度张量神经网络理论预测氨基酸能量.pdf
底物-产物相互作用在腺苷酸激酶功能运动中的作用研究.pdf
机器学习势方法及其在结构预测与相变模拟中的应用.pdf
核酸分子折叠机制的模拟研究.pdf
电化学反应的理论模拟恒电位自由能的计算方法与应用.pdf
电子输运与表面反应过程中的环境效应的第一性原理研究.pdf
硅基材料网络结构的计算机模拟.pdf
纳米体系和半导体能源材料的理论研究.pdf
蛋白质巯基亚硝基化反应机理的理论研究.pdf
量子力学和分子力学结合方法在酶催化研究中的应用.pdf
金属离子调控的蛋白质多尺度构象运动.pdf
1969 MINIMIZATION OF POLYPEPTIDE ENERGY, VIII. APPLICATION OF THE DEFLATION TECHNIQUE TO A DIPEPTIDE.pdf
1985 The Tunneling Algorithm for the Global Minimization of Functions.pdf
1989 Tabu Search—Part I.pdf
1994 Local elevation A method for improving the searching properties of molecular dynamics simulation.pdf
1995 Predicting slow structural transitions in macromolecular systems Conformational flooding.pdf
1996 A method to calculate the probability distribution for systems with large energy barriers.pdf
2001 Calculating free energies using average force.pdf
2002 Escaping free-energy minima.pdf
2005 Flexible Docking in Solution Using Metadynamics.pdf
2006 Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics.pdf
2006 Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics.pdf
2006 Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions.pdf
2007 A Bias-Exchange Approach to Protein Folding.pdf
2007 Metadynamics in Essential Coordinates Free Energy Simulation of Conformational Changes.pdf
2008 Dissociation of minor groove binders from DNA insights from metadynamics simulations.pdf
2008 Free Energies from Adaptive Reaction Coordinate Forces (FEARCF) an application to ring puckering.pdf
2008 Stabilization of resonance states by an asymptotic Coulomb potential.pdf
2008 Well-Tempered Metadynamics A Smoothly Converging and Tunable Free-Energy Method.pdf
2009 PLUMED A portable plugin for free-energy calculations with molecular dynamics.pdf
2009 Simulation of structural phase transitions by metadynamics.pdf
2009 Using the local elevation method to construct optimized umbrella sampling potentials Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water.pdf
2010Markov Chain Monte Carlo Method without Detailed Balance.pdf
2011 An infinite swapping approach to the rare-event sampling problem.pdf
2011 Approaching a parameter-free metadynamics.pdf
2012 Metadynamics with Adaptive Gaussians.pdf
2013 Demonstrating the Transferability and the Descriptive Power of Sketch-Map.pdf
2013 Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables.pdf
2013 Using collective variables to drive molecular dynamics simulations.pdf
2014 Endohedral confinement of a DNA dodecamer onto pristine carbon nanotubes and the stability of the canonical B form.pdf
2014 Molecular Dynamics in the Multicanonical Ensemble Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics.pdf
2014 PLUMED 2 New feathers for an old bird.pdf
2015 Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering.pdf
2015 Replica state exchange metadynamics for improving the convergence of free energy estimates.pdf
2015 The Adaptive Biasing Force Method Everything You Always Wanted To Know but Were Afraid To Ask.pdf
2016 Conformational Thermodynamics of DNA Strands in Hydrophilic Nanopores.pdf
2017 Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics.pdf
2017 Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces.pdf
2018 Learning free energy landscapes using artificial neural networks.pdf
2018 Reinforced dynamics for enhanced sampling in large atomic and molecular systems.pdf
关于超级计算发展战略方向的思考_葛蔚
2017 “Molecular Insight into CO2 “Trapdoor” Adsorption in Zeolite Na-RHO”
2010 Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool
2022 Molecular simulations: past, present, and future (a Topical Issue in EPJB)
Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity
2021 Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions
2015 First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects
2016 Proton transfer from water to anion: Free energy profile from first principles metadynamics simulations
2021 Exploring the crystallization path of lithium disilicate through metadynamics simulations
1: 10.1073/pnas.202427399
2: 10.1063/1.2821102
3: 10.1080/00268970902852608
4: 10.1002/jcc.21253
5: 10.1103/PhysRevLett.100.020603
6: 10.1103/PhysRevE.84.037701
7: 10.1021/ct500077d
8: 10.1073/pnas.64.1.42
9: 10.1137/0906002
10: 10.1287/ijoc.1.3.190
11: 10.1007/BF00124016
12: 10.1103/PhysRevE.52.2893
13: 10.1016/S0301-0104（96）00247-9
14: 10.1063/1.1410978
15: 10.1021/ct3002464
16: 10.1021/jp068587c
17: 10.1021/ct3010563
18: 10.1063/1.4830403
19: 10.1021/jp054359r
20: 10.1021/ja062463w
21: 10.1021/jp067873l
22: 10.1021/ct5009087
23: 10.1063/1.3643325
24: 10.1103/PhysRevLett.105.120603
25: 10.1002/jcc.23945
26: 10.1021/acs.jctc.7b00188
27: “学习高维自由能表面的随机神经网络方法”
28: 10.1103/PhysRevLett.119.150601
29: 10.1063/1.5019675
30: 10.1021/jp506633n
31: 10.1063/1.5018708
32: 10.1021/ar040198i
33: 10.1021/ja0445950
34: 10.1093/nar/gkn561
35: 10.1524/zkri.220.5.489.65078
36: 10.1063/1.4881422
37: 10.1021/acs.jpcc.6b06234
38: 10.1016/j.cpc.2009.05.011
39: 10.1016/j.cpc.2013.09.018
40: “使用集体变量来驱动分子动力学模拟”
41: 10.1080/00268976.2013.813594