Wiley interdisciplinary reviews. Computational molecular science

Keyphrases

Publications

2022

Miłosz Wieczór, Vito Genna, Juan Aranda, Rosa M Badia, Josep Lluís Gelpí, Vytautas Gapsys, Bert L de Groot, Erik Lindahl, Martí Municoy, Adam Hospital, Modesto Orozco
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley interdisciplinary reviews. Computational molecular science (2022)

volume 12, number 5, 2022

Karine Mazmanian, Ting Chen, Karen Sargsyan, Carmay Lim
From quantum-derived principles underlying cysteine reactivity to combating the COVID-19 pandemic. Wiley interdisciplinary reviews. Computational molecular science 12 (5) (2022)

volume 12, number 3, 2021

volume 11, number 4, 2021

Jorge Nochebuena, Sehr Naseem-Khan, Gerardo Andrés Cisneros
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials. Wiley interdisciplinary reviews. Computational molecular science 11 (4) (2021)

volume 11, number 5, 2021

Jinan Wang, Pablo R Arantes, Apurba Bhattarai, Rohaine V Hsu, Shristi Pawnikar, Yu-Ming M Huang, Giulia Palermo, Yinglong Miao
Gaussian accelerated molecular dynamics (GaMD): principles and applications. Wiley interdisciplinary reviews. Computational molecular science 11 (5) (2021)

volume 11, number 3, 2020

Łukasz Nierzwicki, Pablo Ricardo Arantes, Aakash Saha, Giulia Palermo
Establishing the allosteric mechanism in CRISPR-Cas9. Wiley interdisciplinary reviews. Computational molecular science 11 (3) (2020)

volume 10, number 4, 2020

Jennifer Hemmerich, Gerhard F Ecker
In silico toxicology: From structure-activity relationships towards deep learning and adverse outcome pathways. Wiley interdisciplinary reviews. Computational molecular science 10 (4) (2020)

volume 10, number 6, 2020

Lucas José Karas, Chia-Hua Wu, Ranjita Das, Judy I-Chia Wu
Hydrogen bond design principles. Wiley interdisciplinary reviews. Computational molecular science 10 (6) (2020)

volume 10, number 2, 2019

Stephanie Portillo-Ledesma, Tamar Schlick
Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling. Wiley interdisciplinary reviews. Computational molecular science 10 (2) (2019)

volume 9, number 1, 2018

H G Othmer
Eukaryotic Cell Dynamics from Crawlers to Swimmers. Wiley interdisciplinary reviews. Computational molecular science 9 (1) (2018)

volume 9, number 2, 2018

Balaji Nagarajan, Nehru Viji Sankaranarayanan, Umesh R Desai
Perspective on computational simulations of glycosaminoglycans. Wiley interdisciplinary reviews. Computational molecular science 9 (2) (2018)

volume 9, number 4, 2018

David S Cerutti, David A Case
Molecular Dynamics Simulations of Macromolecular Crystals. Wiley interdisciplinary reviews. Computational molecular science 9 (4) (2018)

volume 8, number 4, 2018

Jurn Heinen, David Dubbeldam
On flexible force fields for metal-organic frameworks: Recent developments and future prospects. Wiley interdisciplinary reviews. Computational molecular science 8 (4) (2018)

volume 8, number 6, 2018

Sebastian Mai, Philipp Marquetand, Leticia González
Nonadiabatic dynamics: The SHARC approach. Wiley interdisciplinary reviews. Computational molecular science 8 (6) (2018)

volume 8, number 3, 2017

Arwa Bin Raies, Vladimir B Bajic
In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data. Wiley interdisciplinary reviews. Computational molecular science 8 (3) (2017)

volume 7, number 3, 2017

Michael Feig
Computational protein structure refinement: Almost there, yet still so far to go. Wiley interdisciplinary reviews. Computational molecular science 7 (3) (2017)

volume 7, number 5, 2017

Alberto Perez, Joseph A Morrone, Ken A Dill
Accelerating physical simulations of proteins by leveraging external knowledge. Wiley interdisciplinary reviews. Computational molecular science 7 (5) (2017)

volume 6, number 2, 2016

Masayoshi Nakano, Benoît Champagne
Nonlinear optical properties in open-shell molecular systems. Wiley interdisciplinary reviews. Computational molecular science 6 (2) (2016)
Arwa B Raies, Vladimir B Bajic
In silico toxicology: computational methods for the prediction of chemical toxicity. Wiley interdisciplinary reviews. Computational molecular science 6 (2) (2016)

volume 6, number 4, 2016

Zhuhua Zhang, Xiaofei Liu, Jin Yu, Yang Hang, Yao Li, Yufeng Guo, Ying Xu, Xu Sun, Jianxin Zhou, Wanlin Guo
Tunable electronic and magnetic properties of two-dimensional materials and their one-dimensional derivatives. Wiley interdisciplinary reviews. Computational molecular science 6 (4) (2016)

volume 5, number 4, 2015

Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita
GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations. Wiley interdisciplinary reviews. Computational molecular science 5 (4) (2015)
Lando P Wolters, F Matthias Bickelhaupt
The activation strain model and molecular orbital theory. Wiley interdisciplinary reviews. Computational molecular science 5 (4) (2015)

volume 5, number 6, 2015

Qurrat Ul Ain, Antoniya Aleksandrova, Florian D Roessler, Pedro J Ballester
Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening. Wiley interdisciplinary reviews. Computational molecular science 5 (6) (2015)
Ganna Gryn'ova, Michelle L Coote, Clemence Corminboeuf
Theory and practice of uncommon molecular electronic configurations. Wiley interdisciplinary reviews. Computational molecular science 5 (6) (2015)

volume 4, number 3, 2013

Christopher M Baker, Robert B Best
Insights into the Binding of Intrinsically Disordered Proteins from Molecular Dynamics Simulation. Wiley interdisciplinary reviews. Computational molecular science 4 (3) (2013)

volume 3, number 5, 2013

Jörg Neugebauer, Tilmann Hickel
Density functional theory in materials science. Wiley interdisciplinary reviews. Computational molecular science 3 (5) (2013)
Jeremy G Frey, Colin L Bird
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance. Wiley interdisciplinary reviews. Computational molecular science 3 (5) (2013)

volume 2, number 1, 2011

Xiao Zhu, Pedro E M Lopes, Alexander D Mackerell
Recent Developments and Applications of the CHARMM force fields. Wiley interdisciplinary reviews. Computational molecular science 2 (1) (2011)

volume 1, number 3, 2011

Eran Eyal, Anindita Dutta, Ivet Bahar
Cooperative dynamics of proteins unraveled by network models. Wiley interdisciplinary reviews. Computational molecular science 1 (3) (2011)