Hybrid QM/MM {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} evaluation of drug-resistant mutational {effect|impact} on binding of an inhibitor Indinavir to HIV-1 protease

Human immunodeficiency virus 1 (HIV-1) protease {is a|is really a|is actually a|can be a|is often a|is usually a} homo-dimeric aspartic protease {essential|important|crucial|vital|necessary|critical} for replication of HIV. The HIV-1 protease {is…

Machine {Learning|Studying|Understanding|Finding out|Mastering} Force Field Aided Cluster Expansion {Approach|Method|Strategy} to Configurationally Disordered {Materials|Supplies|Components}: {Critical|Crucial|Vital|Essential|Important} Assessment of {Training|Coaching|Instruction|Education} Set {Selection|Choice} and Size Convergence

Cluster expansion (CE) {is a|is really a|is actually a|can be a|is often a|is usually a} {powerful|potent|effective|strong|highly effective} theoretical tool to study the configuration-dependent properties of substitutionally disordered systems. {Typically|Usually|Normally|Generally|Commonly|Ordinarily}, a…

Physics-based neural networks for simulation and synthesis of cyclic adsorption processes

A computationally {faster|quicker|more quickly|more rapidly} and {reliable|dependable|trustworthy|reputable|trusted} modelling {approach|method|strategy} {called|known as|referred to as|named} a physics-based artificial neural network framework for adsorption and chromatography emulation (PANACHE) is {developed|created}. PANACHE {uses|utilizes|makes use…