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Journal of Chemical Theory and Computation
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March 17, 2025
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network
Xiaolin Pan, Xudong Zhang, Song Xia, et al.
Journal of Chemical Theory and Computation
|
June 6, 2024
Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks
Chao Han, Dongdong Zhang, Song Xia, et al.
Journal of Chemical Information and Modeling
|
October 23, 2019
Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring Functions
Jianing Lu, Xuben Hou, Cheng Wang, et al.
Journal of Chemical Information and Modeling
|
January 30, 2020
AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-Clusters
Joseph Katigbak, Haotian Li, David Rooklin, et al.
Journal of the American Chemical Society
|
December 17, 2014
Mechanistic insights into a classic wonder drug--aspirin
Jinping Lei, Yanzi Zhou, Daiqian Xie, et al.
Chemical Research in Toxicology
|
April 26, 2025
Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 Challenge
Xiaolin Pan, Yaowen Gu, Weijun Zhou, et al.
Journal of Chemical Information and Modeling
|
April 8, 2025
Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChem
Thomas Kelly, Song Xia, Jieyu Lu, et al.
Journal of Chemical Theory and Computation
|
May 10, 2011
A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins
Ruibo Wu, Zhenyu Lu, Zexing Cao, et al.
Journal of Chemical Information and Modeling
|
March 8, 2021
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning
Jianing Lu, Song Xia, Jieyu Lu, et al.
The Journal of Chemical Physics
|
May 28, 2005
An efficient approach for ab initio energy calculation of biopolymers
Xihua Chen, Yingkai Zhang, John Z H Zhang
Page
of 15
Search research articles
Search
Showing results (51-60 of 150) with videos related to
Sort By:
Page
of 15
Journal of Chemical Theory and Computation
|
March 17, 2025
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network
Xiaolin Pan, Xudong Zhang, Song Xia, et al.
Journal of Chemical Theory and Computation
|
June 6, 2024
Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks
Chao Han, Dongdong Zhang, Song Xia, et al.
Journal of Chemical Information and Modeling
|
October 23, 2019
Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring Functions
Jianing Lu, Xuben Hou, Cheng Wang, et al.
Journal of Chemical Information and Modeling
|
January 30, 2020
AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-Clusters
Joseph Katigbak, Haotian Li, David Rooklin, et al.
Journal of the American Chemical Society
|
December 17, 2014
Mechanistic insights into a classic wonder drug--aspirin
Jinping Lei, Yanzi Zhou, Daiqian Xie, et al.
Chemical Research in Toxicology
|
April 26, 2025
Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 Challenge
Xiaolin Pan, Yaowen Gu, Weijun Zhou, et al.
Journal of Chemical Information and Modeling
|
April 8, 2025
Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChem
Thomas Kelly, Song Xia, Jieyu Lu, et al.
Journal of Chemical Theory and Computation
|
May 10, 2011
A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins
Ruibo Wu, Zhenyu Lu, Zexing Cao, et al.
Journal of Chemical Information and Modeling
|
March 8, 2021
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning
Jianing Lu, Song Xia, Jieyu Lu, et al.
The Journal of Chemical Physics
|
May 28, 2005
An efficient approach for ab initio energy calculation of biopolymers
Xihua Chen, Yingkai Zhang, John Z H Zhang
Page
of 15