Volume 60; Issue 4

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Journal of Chemical Information and Modeling
Volume 60; Issue 4

Journal of Chemical Information and Modeling

Volume 60; Issue 4

1

Best Practices in Utilization of 2D-NMR Spectral Data as the Input for Chemometric Analysis in Biopharmaceutical Applications

Brinson, Robert G., Arbogast, Luke W., Marino, John P., Delaglio, Frank

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 5.13 MB

2020

2

A New Machine-Learning Tool for Fast Estimation of Liquid Viscosity. Application to Cosmetic Oils

Goussard, Valentin, Duprat, FranÃ§ois, Ploix, Jean-Luc, Dreyfus, GÃ©rard, Nardello-Rataj, VÃ©ronique, Aubry, Jean-Marie

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 866 KB

2020

3

Neural Message Passing for NMR Chemical Shift Prediction

Kwon, Youngchun, Lee, Dongseon, Choi, Youn-Suk, Kang, Myeonginn, Kang, Seokho

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.64 MB

2020

4

On the Thermal Stability of O 6 -Methylguanine-DNA Methyltransferase from Archaeon Pyrococcus kodakaraensis by Molecular Dynamics Simulations

LÃ³pez-ChÃ¡vez, Erick, PÃ©rez-HernÃ¡ndez, Gerardo, Aparicio, Felipe, Alas, SalomÃ³n J.

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 9.47 MB

2020

5

Simulation Foundry: Automated and F.A.I.R. Molecular Modeling

Gygli, Gudrun, Pleiss, Juergen

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.11 MB

2020

6

Improving ProteinâPeptide Docking Results via Pose-Clustering and Rescoring with a Combined Knowledge-Based and MMâGBSA Scoring Function

Tao, Huanyu, Zhang, Yanjun, Huang, Sheng-You

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 3.35 MB

2020

7

TeroKit: A Database-Driven Web Server for Terpenome Research

Zeng, Tao, Liu, Zhihong, Zhuang, Jingyuan, Jiang, Yitao, He, Wengan, Diao, Hongjuan, Lv, Nan, Jian, Yongxing, Liang, Danhong, Qiu, Yufan, Zhang, Rong, Zhang, Fan, Tang, Xiaowen, Wu, Ruibo

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.19 MB

2020

8

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

Seritan, Stefan, Thompson, Keiran, MartÃnez, Todd J.

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.68 MB

2020

9

Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks

Wang, Hong, Xie, Yunchao, Li, Dawei, Deng, Heng, Zhao, Yunxin, Xin, Ming, Lin, Jian

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 2.01 MB

2020

10

Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity

Moesgaard, Laust, Reinholdt, Peter, WÃ¼stner, Daniel, Kongsted, Jacob

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 7.89 MB

2020

11

Basin Hopping Genetic Algorithm for Global Optimization of PtCo Clusters

Huang, Rao, Bi, Jian-Xiang, Li, Lei, Wen, Yu-Hua

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 3.08 MB

2020

12

Issue Publication Information

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 163 KB

2020

13

Issue Editorial Masthead

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 133 KB

2020