BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification Read more about BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification
Imidazolium ionic liquids/organic bases: Efficient intermolecular synergistic catalysts for the cycloaddition of CO 2 and epoxides under atmospheric pressure Read more about Imidazolium ionic liquids/organic bases: Efficient intermolecular synergistic catalysts for the cycloaddition of CO 2 and epoxides under atmospheric pressure
A coupled ionization-conformational equilibrium is required to understand the properties of ionizable residues in the hydrophobic interior of staphylococcal nuclease Read more about A coupled ionization-conformational equilibrium is required to understand the properties of ionizable residues in the hydrophobic interior of staphylococcal nuclease
Interaction entropy for computational alanine scanning in protein–protein binding Read more about Interaction entropy for computational alanine scanning in protein–protein binding
Computational alanine scanning with interaction entropy for protein–ligand binding free energies Read more about Computational alanine scanning with interaction entropy for protein–ligand binding free energies
Specific substates of Ras to interact with GAPs and effectors: Revealed by theoretical simulations and FTIR experiments Read more about Specific substates of Ras to interact with GAPs and effectors: Revealed by theoretical simulations and FTIR experiments
Computational protein design with deep learning neural networks Read more about Computational protein design with deep learning neural networks
Combination of transition metal Rh-catalysis and tautomeric catalysis through a bi-functional ligand for one-pot tandem methoxycarbonylation-aminolysis of olefins towards primary amides Read more about Combination of transition metal Rh-catalysis and tautomeric catalysis through a bi-functional ligand for one-pot tandem methoxycarbonylation-aminolysis of olefins towards primary amides
Automated fragmentation QM/MM calculation of NMR chemical shifts for protein-ligand complexes Read more about Automated fragmentation QM/MM calculation of NMR chemical shifts for protein-ligand complexes
Generalized Grover's algorithm for multiple phase inversion states Read more about Generalized Grover's algorithm for multiple phase inversion states