Research Articleposted 2023-09-15 18:04:56
Ligand Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamic simulation and In-silico ADMET Studies for the Discovery of Potential BACE-1 Inhibitors
Usman Shareef, Aisha Altaf, Muhammad Kazim Zargaham, Rohail Bhatti, Ahsan Ibrahim, Muhammad Ammar Zahid
Under Review
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Research Articleposted 2023-09-14 12:56:03
Density Functional Theory calculations for Graphene Oxide, Zinc Oxide and Graphene oxide/zinc oxide composite structure
Ahmed Hamdi Hattab, Nashwan Omar Tapabashi, Najla Jalil Khalil
Under Review
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Research Articleposted 2023-09-02 00:27:52
Evaluation of the pKa's of Quinazoline Derivatives : Usage of Quantum Mechanical Based Descriptors
Melisa Kiran, Zeynep Pinar Haslak, Halit Ates, Viktorya Aviyente, Fatma Ahu Akin
Under Review
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Research Articleposted 2023-08-23 13:51:59
AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously
Robert D. Clark, Jeremy Jones, Michael S. Lawless, David W. Miller, Marvin Waldman
Under Review
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Research Articleposted 2023-08-02 13:53:48
A Novel de novo Design Study of Potent SARS-CoV-2 Main Protease Inhibitors Based on Reinforcement Learning and Molecular Docking
Hanyang Qu, Shengpeng Wang, Mingyang He, Yuhui Wu, Fei Yan, Tiaotiao Liu, Meiling Zhang
Under Review
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Research Articleposted 2023-07-18 14:17:04
Mur Ligase F as a New Target for the Flavonoids Quercitrin, Myricetin, and (-)-Epicatechin
Martina Hrast, Irena Zdovc, Nina Kočevar Glavač, Stanislav Gobec, Rok Frlan
Under Review
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Research Articleposted 2023-07-18 06:29:04
The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases
Sohaib Habiballah, Janice Chambers, Edward Meek, Brad Reisfeld
Under Review
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Research Articleposted 2023-06-13 08:43:48
ChemFlow_py: A Flexible Toolkit for Docking and Rescoring
Luca Monari, Katia Galentino, Marco Cecchini
Published
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Research Articleposted 2023-01-19 21:02:58
Inhibition mechanism of MRTX1133 on KRASG12D : a molecular dynamics simulation and Markov state model study
Fanglin Liang, Zhengzhong Kang, Xianqiang Sun, Jiao Chen, Xuemin Duan, Hu He, Jianxin Cheng
Under Review
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Research Articleupdated 2022-09-21 16:11:55
Molecular and Thermodynamic Insights into Interfacial Interactions Between Collagen and Cellulose Investigated by Molecular Dynamics Simulation and Umbrella Sampling
Huaiqin Ma, Qingwen Shi, Xuhua Li, Junli Ren, Zhijian Li, Lulu Ning
Under Review
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