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Molecular dynamics

Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper

Yanquan Geng, Junjie Zhang, [ ... ], Tao Sun

Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation

Kei Moritsugu, Ryotaro Koike, [ ... ], Akinori Kidera

The Cold Shock Domain of YB-1 Segregates RNA from DNA by Non-Bonded Interactions

Vladislav Kljashtorny, Stanislav Nikonov, [ ... ], Philippe Manivet

The Calcium Goes Meow: Effects of Ions and Glycosylation on Fel d 1, the Major Cat Allergen

Rodrigo Ligabue-Braun, Liana Guimarães Sachett, Laércio Pol-Fachin, Hugo Verli

Molecular Dynamics of Channelrhodopsin at the Early Stages of Channel Opening

Mizuki Takemoto, Hideaki E. Kato, [ ... ], Osamu Nureki

The Possible Mechanism of Idiosyncratic Lapatinib-Induced Liver Injury in Patients Carrying Human Leukocyte Antigen-DRB1*07:01

Makoto Hirasawa, Katsunobu Hagihara, Noriko Okudaira, Takashi Izumi

Molecular Mechanism for the Thermo-Sensitive Phenotype of CHO-MT58 Cell Line Harbouring a Mutant CTP:Phosphocholine Cytidylyltransferase

Lívia Marton, Gergely N. Nagy, [ ... ], Beáta G. Vértessy

Canonical and Noncanonical Sites Determine NPT2A Binding Selectivity to NHERF1 PDZ1

Tatyana Mamonova, Qiangmin Zhang, [ ... ], Peter A. Friedman

Checking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug Repurposing

Salma Jamal, Sukriti Goyal, Asheesh Shanker, Abhinav Grover

Hierarchical Conformational Analysis of Native Lysozyme Based on Sub-Millisecond Molecular Dynamics Simulations

Kai Wang, Shiyang Long, Pu Tian

Molecular Dynamic Simulations Reveal the Structural Determinants of Fatty Acid Binding to Oxy-Myoglobin

Sree V. Chintapalli, Gaurav Bhardwaj, [ ... ], Sean H. Adams

Atomic Insight into the Altered O⁶-Methylguanine-DNA Methyltransferase Protein Architecture in Gastric Cancer

Naveed Anjum Chikan, Shoiab Bukhari, [ ... ], Trupti Navin Chandra Patel

Structural Basis of pH Dependence of Neoculin, a Sweet Taste-Modifying Protein

Takayuki Ohkubo, Minoru Tamiya, Keiko Abe, Masaji Ishiguro

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