Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations by Giuseppina De Simone, Emma Langella, Davide Esposito, Claudiu T. Supuran, Simona Maria Monti, Jean-Yves Winum, Vincenzo Alterio

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Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors by Sheila C. Araujo, Vinicius G. Maltarollo, Michell O. Almeida, Leonardo L. G. Ferreira, Adriano D. Andricopulo, Kathia M. Honorio

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Molecular docking and molecular dynamics simulations reveal the clinical resistance of the gatekeeper mutation V564F of FGFR2 against Infigratinib by Guodong Zheng, Wuxia Liu, Qian Zhang, Tuo Shen, Jingfeng Zhang, Lei Jiang, Wenqi Liang, Bin Zhou, Ling Liu, Shenqian Xu, Minyu Li

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Identification of potential modulators for human GPD1 by docking-based virtual screening, molecular dynamics simulations, binding free energy calculations, and DeLA-drug analysis by Anzheng Hu, Hongwei Chen, Wenwei Pang, Xiaojie Pu, Zhongquan Qi, Haiyan Chen

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Computational Design and Optimization of Peptide Inhibitors for SIRT2 by Heba A. Alkhatabi, Fatmah M. A. Naemi, Reem Alsolami, Hisham N. Alatyb

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In silico identification of novel allosteric inhibitors of Dengue virus NS2B/NS3 serine protease by da Costa Renato A., da Rocha João A.P., Pinheiro Alan S., da Costa Andréia S.S., da Rocha Elaine C.M., Josino Luiz P.C., da Gonçalves Arlan Silva, Lima Anderson H.L., Brasil Davi S.B.

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Conformational Characterization of the Co-Activator Binding Site Revealed the Mechanism to Achieve the Bioactive State of FXR by Anita Kumari, Anita Kumari, Lovika Mittal, Mitul Srivastava, Dharam Pal Pathak, Dharam Pal Pathak, Shailendra Asthana

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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning by Baerlike Wujieti, Mingtian Hao, Erxia Liu, Luqi Zhou, Huanchao Wang, Yu Zhang, Wei Cui, Bozhen Chen

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LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study by Zhili Yin, Shaohui Liu, Xiaoyue Yang, Mengguo Chen, Jiangfeng Du, Hongmin Liu, Longhua Yang

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A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors by Emma Langella, Davide Esposito, Simona Maria Monti, Claudiu T. Supuran, Giuseppina De Simone, Vincenzo Alterio

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Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme... by Emma Langella, Vincenzo Alterio, Katia D’Ambrosio, Roberta Cadoni, Jean-Yves Winum, Claudiu T. Supuran, Simona Maria Monti, Giuseppina De Simone, Anna Di Fiore

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Binding Free Energy (BFE) Calculations and Quantitative Structure–Activity Relationship (QSAR) Analysis of <i>Schistosoma mansoni</i> Histone Deacetylase 8 (<i>sm</i>HDAC8) Inhibit... by Conrad V. Simoben, Ehab Ghazy, Patrik Zeyen, Salma Darwish, Matthias Schmidt, Christophe Romier, Dina Robaa, Wolfgang Sippl

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Synthesis, Characterization, Hirshfeld Surface Analysis, Crystal Structure and Molecular Modeling Studies of 1-(4-(Methoxy(phenyl)methyl)-2-methylphenoxy)butan-2-one Derivative as... by Chandra Shivanna, Shashank M. Patil, C. Mallikarjunaswamy, Ramith Ramu, Prabhuswamy Akhileshwari, Latha Rani Nagaraju, Mandayam A. Sridhar, Shaukath Ara Khanum, V. Lakshmi Ranganatha, Ekaterina Silina, Victor Stupin, Raghu Ram Achar

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Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations by Christopher Vorreiter, Dina Robaa, Wolfgang Sippl

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Mechanistic Origin of Different Binding Affinities of SARS-CoV and SARS-CoV-2 Spike RBDs to Human ACE2 by Zhi-Bi Zhang, Yuan-Ling Xia, Jian-Xin Shen, Wen-Wen Du, Yun-Xin Fu, Shu-Qun Liu

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Computer-Aided Screening of Phytoconstituents from <i>Ocimum tenuiflorum</i> against Diabetes Mellitus Targeting DPP4 Inhibition: A Combination of Molecular Docking, Molecular Dyna... by Harshit Sajal, Shashank M. Patil, Ranjith Raj, Abdullah M. Shbeer, Mohammed Ageel, Ramith Ramu

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MMPBSA Decomposition of the Binding Energy throughout a Molecular Dynamics Simulation of Amyloid-Beta (Aß10−35) Aggregation by Josep M. Campanera, Ramon Pouplana

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Design of benzimidazoles, benzoxazoles, benzothiazoles and thiazolopyridines as leukotriene A4 hydrolase inhibitors through 3D-QSAR, docking and molecular dynamics by Lorca Marcos, Faúndez Mario, Pessoa-Mahana David C., Recabarren-Gajardo Gonzalo, Diethelm-Varela Benjamin, Millán Daniela, Celik Ismail, Mellado Marco, Araque Ileana, Mella Jaime, Romero-Parra Javier

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Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field by Yalong Cong, Yuchen Li, Kun Jin, Susu Zhong, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, Hao Li, Hao Li, Lili Duan

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Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model by Hiroaki Hata, Duy Phuoc Tran, Mohamed Marzouk Sobeh, Akio Kitao

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