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Journal of Chemical Theory and Computation|April 8, 2016
A Stochastic, Resonance-Free Multiple Time-Step Algorithm for Polarizable Models That Permits Very Large Time StepsDaniel T Margul, Mark E TuckermanThe Journal of Physical Chemistry. B|April 16, 2009
Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformationsJerry B Abrams, Mark E TuckermanThe Journal of Physical Chemistry. A|February 7, 2009
Ab initio molecular dynamics studies of the liquid-vapor interface of an HCl solutionHee-Seung Lee, Mark E TuckermanThe Journal of Physical Chemistry. A|April 21, 2006
Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid waterHee-Seung Lee, Mark E TuckermanActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|October 15, 2024
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensemblesEric J Chan, Mark E TuckermanJournal of Chemical Theory and Computation|November 21, 2015
Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics SimulationsMichel A Cuendet, Mark E TuckermanThe Journal of Physical Chemistry. B|November 17, 2010
Enhanced conformational sampling of peptides via reduced side-chain and solvent massesI-Chun Lin, Mark E TuckermanJournal of Chemical Theory and Computation|November 24, 2015
Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic DynamicsMichel A Cuendet, Mark E TuckermanPhysical Review Letters|January 11, 2020
Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase TransformationsJutta Rogal, Elia Schneider, Mark E TuckermanJournal of Chemical Theory and Computation|November 16, 2020
Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free EnergiesCharlles R A Abreu, Mark E TuckermanPageof 11