当前期刊:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Go to
current issue
加入关注
催更
样式: 排序: IF: - GO 导出 标记为已读
样式: 排序: IF: - GO 导出 标记为已读
-
Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-03-13 Jun Yang
-
-
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-03-08 Felix Zeller, Chieh‐Min Hsieh, Wilke Dononelli, Tim Neudecker
-
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-02-26 Seokhyun Moon, Wonho Zhung, Woo Youn Kim
-
A brief history of amyloid aggregation simulations WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-02-15 Hebah Fatafta, Mohammed Khaled, Batuhan Kav, Olujide O. Olubiyi, Birgit Strodel
-
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-02-15 Lingling Wang, Qianqian Zhang, Henry H. Y. Tong, Xiaojun Yao, Huanxiang Liu, Guohui Li
-
Correction to “The versatility of the Cholesky decomposition in electronic structure theory” WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-02-17
Pedersen TB, Lehtola S, Fdez. Galván I, Lindh R. The versatility of the Cholesky decomposition in electronic structure theory. WIREs Comput Mol Sci. 2024; 14(1):e1692. https://doi.org/10.1002/wcms.1692. In the originally published version of this article, Equation (4) is incomplete and should read as di(n)=di(n−1)−Li,n2.$$ {d}_i^{(n)}={d}_i^{\left(n-1\right)}-{L}_{i,n}^2. $$ (4) We apologize for this
-
Two-dimensional hypercoordinate chemistry: Challenges and prospects WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-01-30 Bingyi Song, Li-Ming Yang
-
Subsystem density-functional theory (update) WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-01-30 Christoph R. Jacob, Johannes Neugebauer
-
Complexity of life sciences in quantum and AI era WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-01-17 Alexey Pyrkov, Alex Aliper, Dmitry Bezrukov, Dmitriy Podolskiy, Feng Ren, Alex Zhavoronkov
-
Variational determination of the two-electron reduced density matrix: A tutorial review WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2024-01-17 A. Eugene DePrince
-
Chemical complexity challenge: Is multi-instance machine learning a solution? WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-11-27 Dmitry Zankov, Timur Madzhidov, Alexandre Varnek, Pavel Polishchuk
-
Jellyfish: A modular code for wave function-based electron dynamics simulations and visualizations on traditional and quantum compute architectures WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-11-27 Fabian Langkabel, Pascal Krause, Annika Bande
-
Revolutionizing peptide-based drug discovery: Advances in the post-AlphaFold era WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-11-12 Liwei Chang, Arup Mondal, Bhumika Singh, Yisel Martínez-Noa, Alberto Perez
-
Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-11-05 Sarah Löffelsender, Pierre Beaujean, Marc de Wergifosse
-
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-11-01 Aaron R. Finney, Matteo Salvalaglio
-
The versatility of the Cholesky decomposition in electronic structure theory WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-10-25 Thomas Bondo Pedersen, Susi Lehtola, Ignacio Fdez. Galván, Roland Lindh
-
Recent advances in deep learning for retrosynthesis WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-10-20 Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Tingjun Hou, Mingli Song
-
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-10-02 Federico Fogolari, Roberto Borelli, Agostino Dovier, Gennaro Esposito
-
Polaritonic response theory for exact and approximate wave functions WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-10-01 Matteo Castagnola, Rosario Roberto Riso, Alberto Barlini, Enrico Ronca, Henrik Koch
-
Ring kinematics-informed conformation space exploration WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-09-26 Nikolai V. Krivoshchapov, Michael G. Medvedev
-
Cover Image, Volume 13, Issue 5 WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-09-21 Juan V. Alegre-Requena, Shree Sowndarya S. V., Raúl Pérez-Soto, Turki M. Alturaifi, Robert S. Paton
The cover image is based on the Software Focus AQME: Automated quantum mechanical environments for researchers and educators by Juan V. Alegre-Requena et al., https://doi.org/10.1002/wcms.1663.
-
Computational biophysics meets cryo-EM revolution in the search for the functional dynamics of biomolecular systems WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-09-21 Mauricio G. S. Costa, Mert Gur, James M. Krieger, Ivet Bahar
-
Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-09-12 Peize Lin, Xinguo Ren, Xiaohui Liu, Lixin He
-
Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-09-02 Ruimin Wang, Binli Wang, Abubakar Sadiq Abdullahi, Hongjun Fan
-
Rational drug design targeting intrinsically disordered proteins WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-08-26 Hanping Wang, Ruoyao Xiong, Luhua Lai
-
Coarse-grained molecular dynamics simulation of polymers: Structures and dynamics WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-08-03 Rui Shi, Hu-Jun Qian, Zhong-Yuan Lu
-
ChemTSv2: Functional molecular design using de novo molecule generator WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-07-31 Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama
-
Theoretical designs of low-barrier ferroelectricity WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-07-26 Ting-Ting Zhong, Yaxin Gao, Yangyang Ren, Menghao Wu
-
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-07-26 Ignacio Ponzoni, Juan Antonio Páez Prosper, Nuria E. Campillo
-
Application of computational approaches in biomembranes: From structure to function WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-07-06 Jingjing Guo, Yiqiong Bao, Mengrong Li, Shu Li, Lili Xi, Pengyang Xin, Lei Wu, Huanxiang Liu, Yuguang Mu
-
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-06-21 Pranjul Bhatt, Ayush Kumar Pandey, Ashutosh Rajput, Kshitij Kumar Sharma, Abdul Moyez, Abhishek Tewari
-
Keeping pace with the explosive growth of chemical libraries with structure-based virtual screening WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-06-20 Jacqueline Kuan, Mariia Radaeva, Adeline Avenido, Artem Cherkasov, Francesco Gentile
-
QM/AMOEBA description of properties and dynamics of embedded molecules WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-06-08 Michele Nottoli, Mattia Bondanza, Patrizia Mazzeo, Lorenzo Cupellini, Carles Curutchet, Daniele Loco, Louis Lagardère, Jean-Philip Piquemal, Benedetta Mennucci, Filippo Lipparini
-
MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-06-05 Mickaël G. Delcey
-
Ligandability and druggability assessment via machine learning WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-06-04 Francesco Di Palma, Carlo Abate, Sergio Decherchi, Andrea Cavalli
-
Advances in modeling attosecond electron dynamics in molecular photoionization WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-05-23 Marco Ruberti, Vitali Averbukh
-
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-05-09 Jonas Elm, Daniel Ayoubi, Morten Engsvang, Andreas Buchgraitz Jensen, Yosef Knattrup, Jakub Kubečka, Conor J. Bready, Vance R. Fowler, Shannon E. Harold, Olivia M. Longsworth, George C. Shields
-
Multiscale modeling and simulation of surface-enhanced spectroscopy and plasmonic photocatalysis WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-05-02 WanZhen Liang, Jiaquan Huang, Jin Sun, Pengcheng Zhang, Akang Li
-
Time-dependent coupled-cluster theory WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-05-01 Benedicte Sverdrup Ofstad, Einar Aurbakken, Øyvind Sigmundson Schøyen, Håkon Emil Kristiansen, Simen Kvaal, Thomas Bondo Pedersen
-
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-03-15 Mohammad Haidar, Marko J. Rančić, Thomas Ayral, Yvon Maday, Jean-Philip Piquemal
-
AQME: Automated quantum mechanical environments for researchers and educators WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-26 Juan V. Alegre-Requena, Shree Sowndarya S. V., Raúl Pérez-Soto, Turki M. Alturaifi, Robert S. Paton
-
Multiscale simulations of nanofluidics: Recent progress and perspective WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-23 Chenxia Xie, Hui Li
-
Computational insights into the rational design of organic electrode materials for metal ion batteries WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-15 Xinyue Zhu, Youchao Yang, Xipeng Shu, Tianze Xu, Yu Jing
-
A promising intersection of excited-state-specific methods from quantum chemistry and quantum Monte Carlo WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-09 Leon Otis, Eric Neuscamman
-
Universal QM/MM approaches for general nanoscale applications WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-01 Katja-Sophia Csizi, Markus Reiher
-
Quantitative analysis of high-throughput biological data WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-02-01 Hsueh-Fen Juan, Hsuan-Cheng Huang
-
Cover Image, Volume 13, Issue 1 WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-01-20 Siri C. van Keulen, Juliette Martin, Francesco Colizzi, Elisa Frezza, Daniel Trpevski, Nuria Cirauqui Diaz, Pietro Vidossich, Ursula Rothlisberger, Jeanette Hellgren Kotaleski, Rebecca C. Wade, Paolo Carloni
-
Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-01-18 Raju Kumar, Avinash Parashar
-
Graph neural networks for conditional de novo drug design WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2023-01-12 Carlo Abate, Sergio Decherchi, Andrea Cavalli
-
Rational design of catalysts with earth-abundant elements WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-30 Gaomou Xu, Cheng Cai, Wanghui Zhao, Yonghua Liu, Tao Wang
-
Combining machine-learning and molecular-modeling methods for drug-target affinity predictions WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-27 Carles Perez-Lopez, Alexis Molina, Estrella Lozoya, Victor Segarra, Marti Municoy, Victor Guallar
-
Perspective: Simultaneous treatment of relativity, correlation, and QED WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-22 Wenjian Liu
-
Brownian dynamics simulations of biomolecular diffusional association processes WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-14 Abraham Muñiz-Chicharro, Lane W. Votapka, Rommie E. Amaro, Rebecca C. Wade
-
Recent advances in quantum fragmentation approaches to complex molecular and condensed-phase systems WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-13 Jinfeng Liu, Xiao He
-
The subsystem quantum chemistry program Serenity WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-12-07 Niklas Niemeyer, Patrick Eschenbach, Moritz Bensberg, Johannes Tölle, Lars Hellmann, Lukas Lampe, Anja Massolle, Anton Rikus, David Schnieders, Jan P. Unsleber, Johannes Neugebauer
-
Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-11-22 Phillip Seeber, Sebastian Seidenath, Johannes Steinmetzer, Stefanie Gräfe
-
Cover Image, Volume 12, Issue 6 WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-11-21 Xin He, Baihua Wu, Youhao Shang, Bingqi Li, Xiangsong Cheng, Jian Liu
-
Integrating model simulation tools and cryo-electron microscopy WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-11-21 Joseph George Beton, Tristan Cragnolini, Manaz Kaleel, Thomas Mulvaney, Aaron Sweeney, Maya Topf
-
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization WIREs Comput. Mol. Sci. (IF 11.4) Pub Date : 2022-11-16 Yaolong Zhang, Qidong Lin, Bin Jiang