Efficient computation of free energy surfaces of Diels–Alder reactions in explicit solvent at ab initio QM/MM level Read more about Efficient computation of free energy surfaces of Diels–Alder reactions in explicit solvent at ab initio QM/MM level
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. weighted thermodynamics perturbation. Read more about Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. weighted thermodynamics perturbation.
Predicting relative binding affinity using nonequilibrium QM/MM simulations Read more about Predicting relative binding affinity using nonequilibrium QM/MM simulations
Effects of symmetry breaking on the translation–rotation eigenstates of H2, HF, and H2O inside the fullerene C60 Read more about Effects of symmetry breaking on the translation–rotation eigenstates of H2, HF, and H2O inside the fullerene C60
Crius: A novel fragment‐based algorithm of de novo substrate prediction for enzymes Read more about Crius: A novel fragment‐based algorithm of de novo substrate prediction for enzymes
Controllability of Harmonic Map Heat Flow with an External Field Read more about Controllability of Harmonic Map Heat Flow with an External Field
Sharp Interface Limit for a Stokes/Allen–Cahn System Read more about Sharp Interface Limit for a Stokes/Allen–Cahn System
The Ballistic Annihilation Threshold is 1/4 Read more about The Ballistic Annihilation Threshold is 1/4
Explicit Formula for the Density of Local Times of Markov Jump Processes Read more about Explicit Formula for the Density of Local Times of Markov Jump Processes