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Computational chemistry

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

Kai Wang, Shiyang Long, Pu Tian

Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies

Jia Hao, Yingyue Zhang, [ ... ], Xiumei Gao

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

Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations

Benjamin Merget, Christoph A. Sotriffer

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA_2AR in Nearly Physiological Conditions

Ruyin Cao, Giulia Rossetti, Andreas Bauer, Paolo CarIoni

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

Lulu Ning, Dabo Pan, [ ... ], Xiaojun Yao

Cullin 3 Recognition Is Not a Universal Property among KCTD Proteins

Giovanni Smaldone, Luciano Pirone, [ ... ], Luigi Vitagliano

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

Hailey R. Bureau, Dale R. Merz Jr., [ ... ], Rigoberto Hernandez

Contribution of Disulfide Bridges to the Thermostability of a Type A Feruloyl Esterase from Aspergillus usamii

Xin Yin, Die Hu, [ ... ], Min-Chen Wu

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

The Discrete Multi-Hybrid System for the Simulation of Solid-Liquid Flows

Alessio Alexiadis

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