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Hydrogen bonding

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

Yeyue Xiong, Alexey V. Onufriev

Design, synthesis, and structural elucidation of novel NmeNANAS inhibitors for the treatment of meningococcal infection

Osama I. Alwassil, Sandeep Chandrashekharappa, Susanta K. Nayak, Katharigatta N. Venugopala

Exploration of icariin analog structure space reveals key features driving potent inhibition of human phosphodiesterase-5

Yasmin Chau, Fu-Shuang Li, Olesya Levsh, Jing-Ke Weng

Structural characterization of EGFR exon 19 deletion mutation using molecular dynamics simulation

Mahlet Z. Tamirat, Marika Koivu, Klaus Elenius, Mark S. Johnson

Upgraded molecular models of the human KCNQ1 potassium channel

Georg Kuenze, Amanda M. Duran, [ ... ], Jens Meiler

Complexation and conformation of lead ion with poly-γ-glutamic acid in soluble state

Lingling Wang, Yamin Liu, [ ... ], Qingshan Shi

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

Rodrigo Recabarren, Edison H. Osorio, [ ... ], Jans H. Alzate-Morales

Structural analysis of the recognition of the -35 promoter element by SigW from Bacillus subtilis

Eunju Kwon, Shankar Raj Devkota, [ ... ], Dong Young Kim

Comparative in silico study of congocidine congeners as potential inhibitors of African swine fever virus

Dickson Kinyanyi, Peris Amwayi, Mark Wamalwa, George Obiero

Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding free energy calculation

Shweta Raj, Santanu Sasidharan, Vikash Kumar Dubey, Prakash Saudagar

Triazoloquinazolines as a new class of potent α-glucosidase inhibitors: in vitro evaluation and docking study

Hatem A. Abuelizz, El Hassane Anouar, [ ... ], Rashad Al-Salahi

Anticancer compound XL765 as PI3K/mTOR dual inhibitor: A structural insight into the inhibitory mechanism using computational approaches

Mohd Rehan

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

David Schaller, Stefanie Hagenow, Holger Stark, Gerhard Wolber

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