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Hydrogen bonding

Synthesis, characterization, quantum chemical calculations and anticancer activity of a Schiff base NNOO chelate ligand and Pd(II) complex

Nizam Ahmad, El Hassane Anouar, [ ... ], Hadariah Bahron

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks, Rebecca K. Walters, [ ... ], David R. Glowacki

Molecular dynamics reveals insight into how N226P and H227Y mutations affect maltose binding in the active site of α-glucosidase II from European honeybee, Apis mellifera

Panachai Punnatin, Chanpen Chanchao, Surasak Chunsrivirot

In silico analysis of the tryptophan hydroxylase 2 (TPH2) protein variants related to psychiatric disorders

Gabriel Rodrigues Coutinho Pereira, Gustavo Duarte Bocayuva Tavares, Marta Costa de Freitas, Joelma Freire De Mesquita

The acid-base-nucleophile catalytic triad in ABH-fold enzymes is coordinated by a set of structural elements

Alexander Denesyuk, Polytimi S. Dimitriou, [ ... ], Konstantin Denessiouk

Systematic analysis of the binding behaviour of UHRF1 towards different methyl- and carboxylcytosine modification patterns at CpG dyads

Markus Schneider, Carina Trummer, [ ... ], Iris Antes

Preparation of cyanobacteria-enhanced poly(vinyl)alcohol-based films with resistance to blue-violet light / red light and water

Sainan Chen, Di Liu, [ ... ], Changyan Xu

Two novel mutations in MSX1 causing oligodontia

Le Yang, Jia Liang, Haitang Yue, Zhuan Bian

The properties and formation mechanism of oat β-glucan mixed gels with different molecular weight composition induced by high-pressure processing

Rui Fan, Peihua Ma, [ ... ], Xueli Cao

Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations

Frank Guarnieri, John L. Kulp Jr., John L. Kulp III, Ian S. Cloudsdale

Natural compounds as angiogenic enzyme thymidine phosphorylase inhibitors: In vitro biochemical inhibition, mechanistic, and in silico modeling studies

Sumaira Javaid, Muniza Shaikh, Narjis Fatima, M. Iqbal Choudhary

Structural analysis of the manganese transport regulator MntR from Bacillus halodurans in apo and manganese bound forms

Myeong Yeon Lee, Dong Won Lee, [ ... ], Jae Young Lee

Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator

Yeyue Xiong, Alexey V. Onufriev

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