Entropy driven cooperativity effect in multi-site drug optimization targeting SARS-CoV-2 papain-like protease Read more about Entropy driven cooperativity effect in multi-site drug optimization targeting SARS-CoV-2 papain-like protease
A precise swaying map for how promiscuous cellobiose-2-epimerase operate bi-reaction Read more about A precise swaying map for how promiscuous cellobiose-2-epimerase operate bi-reaction
Multistate reaction coordinate model for charge and energy transfer dynamics in the condensed phase Read more about Multistate reaction coordinate model for charge and energy transfer dynamics in the condensed phase
H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations Read more about H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
Deep learning with geometry-enhanced molecular representation for augmentation of large-scale docking-based virtual screening Read more about Deep learning with geometry-enhanced molecular representation for augmentation of large-scale docking-based virtual screening
Automated fragmentation quantum mechanical calculation of 15N and 13C chemical shifts in a membrane protein Read more about Automated fragmentation quantum mechanical calculation of 15N and 13C chemical shifts in a membrane protein
Fine-tuning electrolyte concentration and metal–organic framework surface toward actuating fast Zn2+ dehydration for aqueous Zn-ion batteries Read more about Fine-tuning electrolyte concentration and metal–organic framework surface toward actuating fast Zn2+ dehydration for aqueous Zn-ion batteries
Characterizing polyproline II conformational change of collagen superhelix unit on adsorption on gold surface Read more about Characterizing polyproline II conformational change of collagen superhelix unit on adsorption on gold surface
Integrated separation-electrochemical detection device based on wood column for online identification of enantiomer Read more about Integrated separation-electrochemical detection device based on wood column for online identification of enantiomer
Techniques for and challenges in reconstructing 3D genome structures from 2D chromosome conformation capture data Read more about Techniques for and challenges in reconstructing 3D genome structures from 2D chromosome conformation capture data