Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

par Kshatresh Dutta Dubey, Binju Wang, Yubing Si, Syed Tarique Moin
Publié 2021

Molecular Docking and Molecular Dynamic Simulation of 1,5-Benzothiazepine Chalcone Derivative Compounds as Potential Inhibitors for Zika Virus Helicase

par Neni Frimayanti, Musyirna Rahmah Nasution, Elsa Etavianti
Publié 2021

Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacoki...

par Ranjan K. Mohapatra, Kuldeep Dhama, Amr Ahmed El–Arabey, Ashish K. Sarangi, Ruchi Tiwari, Talha Bin Emran, Mohammad Azam, Saud I. Al-Resayes, Mukesh K. Raval, Veronique Seidel, Mohnad Abdalla
Publié 2021

In silico identification of potential inhibitors with higher potency than bumetanide targeting NKCC1: An important ion co-transporter to treat neurological disorders

par Arpita Singha Roy, Md Sad Salabi Sawrav, Md Shahadat Hossain, Fatema Tuz Johura, Sk. Faisal Ahmed, Ithmam Hami, Md Kobirul Islam, Hasan Al Reza, Mohammad Iqbal H. Bhuiyan, Newaz Mohammed Bahadur, Md Mizanur Rahaman
Publié 2021

Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B

par Daniel Markthaler, Niels Hansen
Publié 2021

QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simu...

par R.D. Jawarkar, Ravindrakumar L. Bakal, Magdi E.A. Zaki, Sami Al-Hussain, Arabinda Ghosh, Ajaykumar Gandhi, Nobendu Mukerjee, Abdul Samad, Vijay H. Masand, Israa Lewaa
Publié 2022

Multispectroscopic and molecular modeling strategy to explore the interaction of cholest-5-en-7-one with human serum albumin: DFT and Hirshfeld surface analysis

par Mahboob Alam
Publié 2021

Molecular Modeling Studies of <i>N</i>-phenylpyrimidine-4-amine Derivatives for Inhibiting FMS-like Tyrosine Kinase-3

par Suparna Ghosh, Seketoulie Keretsu, Seung Joo Cho
Publié 2021

Comprehensive Characterization of the Coding and Non-Coding Single Nucleotide Polymorphisms in the Tumor Protein p63 (TP63) Gene Using In Silico Tools

par Shamima Akter, Shafaat Hossain, Md. Ackas Ali, Md. Ismail Hosen, Hossain Uddin Shekhar
Publié 2021

Structural Analysis on the Severe Acute Respiratory Syndrome Coronavirus 2 Non-structural Protein 13 Mutants Revealed Altered Bonding Network With TANK Binding Kinase 1 to Evade Ho...

par Farooq Rashid, Muhammad Suleman, Abdullah Shah, Emmanuel Enoch Dzakah, Shuyi Chen, Haiying Wang, Shixing Tang, Shixing Tang, Shixing Tang
Publié 2021

A Comprehensive Computational Screening of Phytochemicals Derived from Saudi Medicinal Plants against Human CC Chemokine Receptor 7 to Identify Potential Anti-Cancer Therapeutics

par Faris Alrumaihi
Publié 2021

SAMase of Bacteriophage T3 Inactivates <named-content content-type="genus-species">Escherichia coli</named-content>’s Methionine <italic toggle="yes">S</italic>-Adenosyltransferase...

par Hadas Simon-Baram, Daniel Kleiner, Fannia Shmulevich, Raz Zarivach, Ran Zalk, Huayuan Tang, Feng Ding, Shimon Bershtein
Publié 2021

Interplay of Trans- and Cis-Interactions of Glycolipids in Membrane Adhesion

par Batuhan Kav, Bruno Demé, Christian Gege, Motomu Tanaka, Motomu Tanaka, Emanuel Schneck, Emanuel Schneck, Thomas R. Weikl
Publié 2021

N501Y mutation of spike protein in SARS-CoV-2 strengthens its binding to receptor ACE2

par Fang Tian, Bei Tong, Liang Sun, Shengchao Shi, Bin Zheng, Zibin Wang, Xianchi Dong, Peng Zheng
Publié 2021

Simulation of pH-Dependent Conformational Transitions in Membrane Proteins: The CLC-ec1 Cl⁻/H⁺ Antiporter

par Ekaterina Kots, Derek M. Shore, Harel Weinstein
Publié 2021