Mikolai Fajer

Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD

Wei Jiang, J. C. Phillips, Lei Huang et al. · Computer Physics Communications · 2013 · 140 citations

Engineering, Natural Sciences, Numerical Simulation +12

Simulated scaling method for localized enhanced sampling and simultaneous “alchemical” free energy simulations: A general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulations

Hongzhi Li, Mikolai Fajer, Wei Yang · The Journal of Chemical Physics · 2007 · 93 citations

Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration

Mikolai Fajer, Donald Hamelberg, J. Andrew McCammon · Journal of Chemical Theory and Computation · 2008 · 85 citations · Full text

Thermodynamic Integration, Reweighting Procedure, Engineering +15

The Activation of c-Src Tyrosine Kinase: Conformational Transition Pathway and Free Energy Landscape

Mikolai Fajer, Yilin Meng · The Journal of Physical Chemistry B · 2016 · 48 citations · Full text

Molecular Biology, Chemical Biology, Conformational Transition Pathway +20

w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations

Mehrnoosh Arrar, César Augusto F. de Oliveira, Mikolai Fajer et al. · Journal of Chemical Theory and Computation · 2012 · 41 citations · Full text

Free Energy, Quantum Dynamic, Engineering +18