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Software update: The ORCA program system—Version 5.0
Neese, Frank
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2022)
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Journal Article
Gaussian accelerated molecular dynamics (GaMD): principles and applications
Wang, Jinan, Arantes, Pablo R, Bhattarai, Apurba, Hsu, Rohaine V, Pawnikar, Shristi, Huang, Yu-Ming M, Palermo, Giulia, Miao, Yinglong
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2021)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2021)
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Journal Article
Hydrogen bond design principles
Karas, Lucas J, Wu, Chia-Hua, Das, Ranjita, Wu, Judy I-Chia
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2020)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2020)
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Journal Article
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation
Bai, Qifeng, Liu, Shuo, Tian, Yanan, Xu, Tingyang, Banegas‐Luna, Antonio Jesús, Pérez‐Sánchez, Horacio, Huang, Junzhou, Liu, Huanxiang, Yao, Xiaojun
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2022)
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Journal Article
The activation strain model and molecular orbital theory
Wolters, Lando P., Bickelhaupt, F. Matthias
Published in Wiley interdisciplinary reviews. Computational molecular science (01.07.2015)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.07.2015)
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Journal Article
Machine learning methods in chemoinformatics
Mitchell, John B. O.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2014)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2014)
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Journal Article
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
Ain, Qurrat Ul, Aleksandrova, Antoniya, Roessler, Florian D., Ballester, Pedro J.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2015)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2015)
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Journal Article
Modeling of the spectroscopy of core electrons with density functional theory
Besley, Nicholas A.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2021)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2021)
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Journal Article
Computational prediction of protein–protein binding affinities
Siebenmorgen, Till, Zacharias, Martin
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2020)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2020)
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Journal Article
Nonadiabatic dynamics: The SHARC approach
Mai, Sebastian, Marquetand, Philipp, González, Leticia
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2018)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2018)
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Journal Article
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship
Staszak, Maciej, Staszak, Katarzyna, Wieszczycka, Karolina, Bajek, Anna, Roszkowski, Krzysztof, Tylkowski, Bartosz
Published in Wiley interdisciplinary reviews. Computational molecular science (01.03.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.03.2022)
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Journal Article
The DFT/MRCI method
Marian, Christel M., Heil, Adrian, Kleinschmidt, Martin
Published in Wiley interdisciplinary reviews. Computational molecular science (01.03.2019)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.03.2019)
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Journal Article
Machine learning activation energies of chemical reactions
Lewis‐Atwell, Toby, Townsend, Piers A., Grayson, Matthew N.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.07.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.07.2022)
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