Relative binding {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} {between|in between|among|amongst|involving} chemically distant compounds {using|utilizing|making use of|employing|working with|applying} a bidirectional nonequilibrium {approach|method|strategy}

{In the|Within the|Inside the} context of {advanced|sophisticated} hit-to-lead drug {design|style|design and style} {based on|according to|depending on|determined by} atomistic Molecular Dynamics simulations, we propose a dual topology alchemical {approach|method|strategy} for calculating…

β-X vs. β-H Elimination. {Selection|Choice} {Rules|Guidelines} for Chemoselectivity Enabled by Mechanistic {Studies|Research}

Alkylpalladium complexes are {important|essential|crucial|critical|significant|vital} intermediates in {several|a number of|numerous|many|various|quite a few} industrially relevant catalytic reactions {such as|like|including|for example|for instance|which include} the Mizoroki–Heck, alkyl C–H activation and ethylene polymerisation. Beta-elimination –…