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Copper-transporting P-type ATPases use a unique ion-release pathway
Author / Creator:Andersson, Magnus ; Mattle, Daniel ; Sitsel, Oleg ; Klymchuk, Tetyana ; Nielsen, Anna Marie ; Møller, Lisbeth Birk ; White, Stephen H ; Nissen, Poul ; Gourdon, Pontus
Publisher:New York: Nature Publishing Group US
Journal title:Nature structural & molecular biology, 2014-01, Vol.21 (1), p.43-48
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Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products
Author / Creator:Luo, Lianxiang ; Zhong, Ai ; Wang, Qu ; Zheng, Tongyu
Publisher:Switzerland: MDPI AG
Journal title:Marine drugs, 2021-12, Vol.20 (1), p.29
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Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide
Author / Creator:Yang, Bing ; Lin, Shu-Jian ; Ren, Jia-Yi ; Liu, Tong ; Wang, Yue-Ming ; Li, Cheng-Ming ; Xu, Wen-Wen ; He, You-Wen ; Zheng, Wei-Hong ; Zhao, Jian ; Yuan, Xiao-Hui ; Liao, Hua-Xin
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2019-05, Vol.20 (10), p.2568
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In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual S...
Author / Creator:Onyango, Harrison ; Odhiambo, Patrick ; Angwenyi, David ; Okoth, Patrick
Publisher:Egypt: Hindawi
Journal title:Journal of tropical medicine, 2022-10, Vol.2022, p.1-22
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Probing the effects of streptomycin on Brassica napus germination and assessing its molecular interactions using extensive molecular dynamics (MD) simulations
Author / Creator:Patel, Rohit ; Prajapati, Karan ; Goswami, Dweipayan ; Saraf, Meenu
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2023-11, Vol.13 (1), p.19066-19066, Article 19066
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Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation
Author / Creator:Islam, Md. Jahirul ; Khan, Akib Mahmud ; Parves, Md. Rimon ; Hossain, Md Nayeem ; Halim, Mohammad A.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2019-11, Vol.9 (1), p.16426-16, Article 16426
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Chemo-physical analysis and molecular dynamics (MD) simulation of moisture susceptibility of nano hydrated lime modified asphalt mixtures
Author / Creator:Yao, Hui ; Dai, Qingli ; You, Zhanping
Publisher:Elsevier Ltd
Journal title:Construction & building materials, 2015-12, Vol.101, p.536-547
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The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations
Author / Creator:Li, Lanlan ; Wang, Qianqian ; Zhang, Yan ; Niu, Yuzhen ; Yao, Xiaojun ; Liu, Huanxiang
Publisher:United States: Public Library of Science
Journal title:PloS one, 2015-03, Vol.10 (3), p.e0120330-e0120330
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Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology
Author / Creator:Dey, Dipta ; Hossain, Rajib ; Biswas, Partha ; Paul, Priyanka ; Islam, Md. Aminul ; Ema, Tanzila Ismail ; Gain, Bibhuti Kumar ; Hasan, Mohammad Mehedi ; Bibi, Shabana ; Islam, Muhammad Torequl ; Rahman, Md. Ataur ; Kim, Bonglee
Publisher:Cham: Springer International Publishing
Journal title:Molecular diversity, 2023-04, Vol.27 (2), p.857-871
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Enhancement Corrosion Resistance of (γ-Glycidyloxypropyl)-Silsesquioxane-Titanium Dioxide Films and Its Validation by Gas Molecule Diffusion Coefficients Using Molecular Dynamics (MD) Simulation
Author / Creator:Wang, Haiyan ; Liu, Li ; Huang, Yudong ; Wang, Di ; Hu, Lijiang ; Loy, Douglas
Publisher:Basel: MDPI AG
Journal title:Polymers, 2014, Vol.6 (2), p.300-310
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Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT2A Receptors
Author / Creator:Cui, Meng ; Lu, Yongcheng ; Mezei, Mihaly ; Logothetis, Diomedes E.
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2024-10, Vol.29 (20), p.4935
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A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations
Author / Creator:Azmal, Mahir ; Hossen, Md. Sahadot ; Shohan, Md. Naimul Haque ; Taqui, Rashid ; Malik, Abbeha ; Ghosh, Ajit
Publisher:United States: Public Library of Science
Journal title:PloS one, 2024-06, Vol.19 (6), p.e0304490-e0304490
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Thinking outside the Laboratory: Analyses of Antibody Structure and Dynamics within Different Solvent Environments in Molecular Dynamics (MD) Simulations
Author / Creator:Al Qaraghuli, Mohammed M. ; Kubiak-Ossowska, Karina ; Mulheran, Paul A.
Publisher:Basel: MDPI AG
Journal title:Antibodies (Basel), 2018-06, Vol.7 (3), p.21
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Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations
Author / Creator:Pandya, Vamangi ; Rao, Priyashi ; Prajapati, Jignesh ; Rawal, Rakesh M. ; Goswami, Dweipayan
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2024-01, Vol.14 (1), p.49-49, Article 49
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Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials
Author / Creator:Khan, Asir ; Navid, Ishtiaque ; Noshin, Maliha ; Uddin, H. ; Hossain, Fahim ; Subrina, Samia
Journal title:Electronics (Basel), 2015-12, Vol.4 (4), p.1109-1124
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Poly (ether sulfone) (PES)/polystyrene (PS) Thermoplastic Polymer Blend: Molecular Dynamics (MD) Simulation Methods and Experimental to Miscibility Evaluation
Author / Creator:Fateme Kouhestani, Fateme Kouhestani ; MohamadAli Torangi, MohamadAli Torangi ; Alireza MotavalizadehkakhkyReza karazhyan and Rahele Zhiani, Alireza MotavalizadehkakhkyReza karazhyan and Rahele Zhiani
Journal title:Journal of the Chemical Society of Pakistan, 2024-04, Vol.46 (2), p.146-146
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A study of the structure and thermodynamics of non-ionic microemulsion droplets: Integral equation methods (IEs) and molecular dynamics simulation (MD)
Author / Creator:Arbia, Ayoub ; Ahfir, Rachid ; Elhajjam, Redouane ; Talha, Lamiae ; Filali, Mohammed
Publisher:Les Ulis: EDP Sciences
Journal title:E3S web of conferences, 2023-01, Vol.469, p.48
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In Silico and In Vitro Analysis of Interaction between Ximelagatran and Human Leukocyte Antigen (HLA)-DRB107:01
Author / Creator:Hirasawa, Makoto ; Hagihara, Katsunobu ; Abe, Koji ; Ando, Osamu ; Hirayama, Noriaki
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2017-03, Vol.18 (4), p.694-694
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Statistical and molecular dynamics (MD) simulation approach to investigate the role of intrinsically disordered regions of shikimate dehydrogenase in microorganisms surviving at different temperatures
Author / Creator:Kamalesh, Damodaran ; Nair, Aditya ; Sreeshma, Jaya ; Arundhathi, Pattathil Sasikumar ; Sudandiradoss, Chinnappan
Publisher:Tokyo: Springer Japan
Journal title:Extremophiles : life under extreme conditions, 2020-11, Vol.24 (6), p.831-842
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Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT 2A Receptors
Author / Creator:Cui, Meng ; Lu, Yongcheng ; Mezei, Mihaly ; Logothetis, Diomedes E
Publisher:Switzerland
Journal title:Molecules (Basel, Switzerland), 2024-10, Vol.29 (20)
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Copper-transporting P-type ATPases use a unique ion-release pathway

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Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

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Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide

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In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual S...

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Probing the effects of streptomycin on Brassica napus germination and assessing its molecular interactions using extensive molecular dynamics (MD) simulations

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Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation

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Chemo-physical analysis and molecular dynamics (MD) simulation of moisture susceptibility of nano hydrated lime modified asphalt mixtures

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The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

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Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology

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Enhancement Corrosion Resistance of (γ-Glycidyloxypropyl)-Silsesquioxane-Titanium Dioxide Films and Its Validation by Gas Molecule Diffusion Coefficients Using Molecular Dynamics (MD) Simulation

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Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT2A Receptors

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A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

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Thinking outside the Laboratory: Analyses of Antibody Structure and Dynamics within Different Solvent Environments in Molecular Dynamics (MD) Simulations

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Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations

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Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

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Poly (ether sulfone) (PES)/polystyrene (PS) Thermoplastic Polymer Blend: Molecular Dynamics (MD) Simulation Methods and Experimental to Miscibility Evaluation

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A study of the structure and thermodynamics of non-ionic microemulsion droplets: Integral equation methods (IEs) and molecular dynamics simulation (MD)

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In Silico and In Vitro Analysis of Interaction between Ximelagatran and Human Leukocyte Antigen (HLA)-DRB107:01

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Statistical and molecular dynamics (MD) simulation approach to investigate the role of intrinsically disordered regions of shikimate dehydrogenase in microorganisms surviving at different temperatures

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Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT 2A Receptors

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