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Intermolecular forces

Surface Modifications by Field Induced Diffusion

Martin Olsen, Magnus Hummelgård, Håkan Olin

Effects of Ligands on Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

Parallel Screening of Wild-Type and Drug-Resistant Targets for Anti-Resistance Neuraminidase Inhibitors

Kai-Cheng Hsu, Hui-Chen Hung, [ ... ], John T.-A. Hsu

Evidence-Based Nanoscopic and Molecular Framework for Excipient Functionality in Compressed Orally Disintegrating Tablets

Ali Al-khattawi, Hamad Alyami, [ ... ], Afzal R. Mohammed

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

Interactions between the breast cancer-associated MUC1 mucins and C-type lectin characterized by optical tweezers

Soosan Hadjialirezaei, Gianfranco Picco, [ ... ], Marit Sletmoen

Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

Secondary Structure of Rat and Human Amylin across Force Fields

Kyle Quynn Hoffmann, Michael McGovern, Chi-cheng Chiu, Juan J. de Pablo

Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8

Xiaoyu Wang, Yu Chen, Steven Zhang, Jinxia Nancy Deng

Molecular Basis for the Dissociation Dynamics of Protein A-Immunoglobulin G1 Complex

Fu-Feng Liu, Bo Huang, Xiao-Yan Dong, Yan Sun

Intramolecular Folding in Human ILPR Fragment with Three C-Rich Repeats

Soma Dhakal, Javonne L. Lafontaine, [ ... ], Hanbin Mao

Pulling MscL open via N-terminal and TM1 helices: A computational study towards engineering an MscL nanovalve

Adam D. Martinac, Navid Bavi, Omid Bavi, Boris Martinac

Acteoside Binds to Caspase-3 and Exerts Neuroprotection in the Rotenone Rat Model of Parkinson's Disease

Jiawen Yuan, Jinpeng Ren, [ ... ], Yuwu Zhao

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