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Biochemical simulations

Inferring Meaningful Communities from Topology-Constrained Correlation Networks

Jose Sergio Hleap, Christian Blouin

Atomistic Detailed Mechanism and Weak Cation-Conducting Activity of HIV-1 Vpu Revealed by Free Energy Calculations

Siladitya Padhi, Raghunadha Reddy Burri, Shahid Jameel, U. Deva Priyakumar

A Novel Approach of Dynamic Cross Correlation Analysis on Molecular Dynamics Simulations and Its Application to Ets1 Dimer–DNA Complex

Kota Kasahara, Ikuo Fukuda, Haruki Nakamura

Interplay of the Bacterial Ribosomal A-Site, S12 Protein Mutations and Paromomycin Binding: A Molecular Dynamics Study

Joanna Panecka, Cameron Mura, Joanna Trylska

Computational and Functional Characterization of Angiogenin Mutations, and Correlation with Amyotrophic Lateral Sclerosis

Aditya K. Padhi, Kamalika Banerjee, James Gomes, Manidipa Banerjee

Functional Aspects of the EGF-Induced MAP Kinase Cascade: A Complex Self-Organizing System Approach

Efstratios K. Kosmidis, Vasiliki Moschou, [ ... ], Nikolaos A. Laskaris

Diagnostics for Stochastic Genome-Scale Modeling via Model Slicing and Debugging

Kevin J. Tsai, Chuan-Hsiung Chang

Computational Prediction and Analysis of Breast Cancer Targets for 6-Methyl-1, 3, 8-Trichlorodibenzofuran

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

An Assembly Funnel Makes Biomolecular Complex Assembly Efficient

John Zenk, Rebecca Schulman

Lack of Negatively Charged Residues at the External Mouth of Kir2.2 Channels Enable the Voltage-Dependent Block by External Mg²⁺

Junwei Li, Xiaoxiao Xie, [ ... ], Hailong An

Isolation, Purification and Molecular Mechanism of a Peanut Protein-Derived ACE-Inhibitory Peptide

Aimin Shi, Hongzhi Liu, [ ... ], Benu Adhikari

Rational Design of Small-Molecule Stabilizers of Spermine Synthase Dimer by Virtual Screening and Free Energy-Based Approach

Zhe Zhang, Virginie Martiny, [ ... ], Maria A. Miteva

A Closed Parameterization of DNA–Damage by Charged Particles, as a Function of Energy — A Geometrical Approach

Frank Van den Heuvel

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