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Accounts of Chemical Research
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February 27, 2026
Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery
Shi Li, Hongyan Du, Xujun Zhang, et al.
Drug Discovery Today
|
May 27, 2019
Voltage-gated sodium channels: structures, functions, and molecular modeling
Lei Xu, Xiaoqin Ding, Tianhu Wang, et al.
The Journal of Physical Chemistry. B
|
March 12, 2011
Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability
Junmei Wang, Piotr Cieplak, Jie Li, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 5, 2017
Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns
Fu Chen, Huiyong Sun, Hui Liu, et al.
Nanoscale
|
April 11, 2017
Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light
Yujin Ji, Mingye Yang, Huilong Dong, et al.
Journal of Cheminformatics
|
January 12, 2021
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning
Dejun Jiang, Tailong Lei, Zhe Wang, et al.
Journal of Cheminformatics
|
November 2, 2012
A rule-based algorithm for automatic bond type perception
Qian Zhang, Wei Zhang, Youyong Li, et al.
Journal of Chemical Information and Modeling
|
June 16, 2007
Development of reliable aqueous solubility models and their application in druglike analysis
Junmei Wang, George Krudy, Tingjun Hou, et al.
Journal of Chemical Information and Modeling
|
July 28, 2017
Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches
Huiyong Sun, Youyong Li, Mingyun Shen, et al.
ACS Applied Materials & Interfaces
|
September 2, 2017
Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations
Yi Yu, Huiyong Sun, Keith Gilmore, et al.
Page
of 47
Search research articles
Search
Showing results (121-130 of 464) with videos related to
Sort By:
Page
of 47
Accounts of Chemical Research
|
February 27, 2026
Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery
Shi Li, Hongyan Du, Xujun Zhang, et al.
Drug Discovery Today
|
May 27, 2019
Voltage-gated sodium channels: structures, functions, and molecular modeling
Lei Xu, Xiaoqin Ding, Tianhu Wang, et al.
The Journal of Physical Chemistry. B
|
March 12, 2011
Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability
Junmei Wang, Piotr Cieplak, Jie Li, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 5, 2017
Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns
Fu Chen, Huiyong Sun, Hui Liu, et al.
Nanoscale
|
April 11, 2017
Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light
Yujin Ji, Mingye Yang, Huilong Dong, et al.
Journal of Cheminformatics
|
January 12, 2021
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning
Dejun Jiang, Tailong Lei, Zhe Wang, et al.
Journal of Cheminformatics
|
November 2, 2012
A rule-based algorithm for automatic bond type perception
Qian Zhang, Wei Zhang, Youyong Li, et al.
Journal of Chemical Information and Modeling
|
June 16, 2007
Development of reliable aqueous solubility models and their application in druglike analysis
Junmei Wang, George Krudy, Tingjun Hou, et al.
Journal of Chemical Information and Modeling
|
July 28, 2017
Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches
Huiyong Sun, Youyong Li, Mingyun Shen, et al.
ACS Applied Materials & Interfaces
|
September 2, 2017
Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations
Yi Yu, Huiyong Sun, Keith Gilmore, et al.
Page
of 47