Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

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Determination of the free volume and the entropy by a Monte Carlo method

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Monte Carlo estimation of communal entropy

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Estimation of the entropy from Monte Carlo acceptance ratios. (Comments on the preceding article)

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Problems in the estimation of entropy from Monte Carlo acceptance ratios

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Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

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Stable prenucleation mineral clusters are liquid-like ionic polymers

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Automatic Method for Identifying Reaction Coordinates in Complex Systems

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Variational Approach to Enhanced Sampling and Free Energy Calculations

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Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?

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Machine learning approaches for analyzing and enhancing molecular dynamics simulations

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Spectral gap optimization of order parameters for sampling complex molecular systems

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Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions

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Molecular driving forces determining potassium channel slow inactivation

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Using AMBER18 for Relative Free Energy Calculations

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Unsupervised machine learning in atomistic simulations, between predictions and understanding

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Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity

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Exploring the role of receptor flexibility in structure-based drug discovery

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

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Demonstrating the Transferability and the Descriptive Power of Sketch-Map

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Toward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps

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Automatic coarse graining of polymers

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Biomolecular simulation and modelling: status, progress and prospects

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Rapid exploration of configuration space with diffusion-map-directed molecular dynamics

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New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

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Collective action of water molecules in zeolite dealumination

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Prospects of quantum computing for molecular sciences

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Molecular Dynamics of Ion Hydration in the Presence of Small Carboxylated Molecules and Implications for Calcification

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Interplay of G Protein-Coupled Receptors with the Membrane: Insights from Supra-Atomic Coarse Grain Molecular Dynamics Simulations

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Recent Advances in Quantum Computing for Drug Discovery and Development

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Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease.

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Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics

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Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution

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Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process

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Constructing Collective Variables Using Invariant Learned Representations

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Accelerated Molecular Dynamics and AlphaFold Uncover a Missing Conformational State of Transporter Protein OxlT

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Disulfide bridge-dependent dimerization triggers FGF2 membrane translocation into the extracellular space

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Quasi-Monte Carlo integration of characteristic functions and the rejection sampling method

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Random Numbers and Monte Carlo Methods

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Monte Carlo Integration With Acceptance-Rejection

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Quasi-Monte Carlo sampling to improve the efficiency of Monte Carlo EM

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Quasi-Monte Carlo sampling to improve the efficiency of Monte Carlo EM

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