Journal of Chemical Information and Modeling
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Published By American Chemical Society

1549-960x, 1549-9596
Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

scholarly journals Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks

2022 ◽  
Author(s):  
Philipp Seidl ◽  
Philipp Renz ◽  
Natalia Dyubankova ◽  
Paulo Neves ◽  
Jonas Verhoeven ◽  
...  
Keyword(s):  
Hopfield Networks

scholarly journals Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry

2022 ◽  
Author(s):  
Shuzhe Wang ◽  
Kajo Krummenacher ◽  
Gregory A. Landrum ◽  
Benjamin D. Sellers ◽  
Paola Di Lello ◽  
...  
Keyword(s):  
Cyclic Peptides ◽  
Distance Geometry ◽  
Conformer Generation

scholarly journals PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models

2022 ◽  
Author(s):  
E. Adrian Henle ◽  
Nickolas Gantzler ◽  
Praveen K. Thallapally ◽  
Xiaoli Z. Fern ◽  
Cory M. Simon
Keyword(s):  
Crystal Structure ◽  
In Silico ◽  
Postsynthetic Modification

scholarly journals Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model

2022 ◽  
Author(s):  
Kaining Duanmu ◽  
Amity Andersen ◽  
Peiyuan Gao ◽  
Wei Wang ◽  
Vijayakumar Murugesan
Keyword(s):  
Organic Molecules ◽  
Aqueous Solubility

MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization

2022 ◽  
Author(s):  
Christopher L. Hanselman ◽  
Xiangyu Yin ◽  
David C. Miller ◽  
Chrysanthos E. Gounaris
Keyword(s):  
Discrete Optimization ◽  
Python Package

RNA-Specific Force Field Optimization with CMAP and Reweighting

2022 ◽  
Author(s):  
Jun Chen ◽  
Hao Liu ◽  
Xiaochen Cui ◽  
Zhengxin Li ◽  
Hai-Feng Chen
Keyword(s):  
Force Field ◽  
Specific Force

scholarly journals Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins

2022 ◽  
Author(s):  
Mihaela D. Smilova ◽  
Peter R. Curran ◽  
Chris J. Radoux ◽  
Frank von Delft ◽  
Jason C. Cole ◽  
...  
Keyword(s):  
Related Proteins

Impact of PROTAC Linker Plasticity on the Solution Conformations and Dissociation of the Ternary Complex

2022 ◽  
Author(s):  
Dhanushka Weerakoon ◽  
Rodrigo J. Carbajo ◽  
Leonardo De Maria ◽  
Christian Tyrchan ◽  
Hongtao Zhao
Keyword(s):  
Ternary Complex ◽  
Solution Conformations
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