日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Correction: Atomate2: modular workflows for materials science

更正:Atomate2:材料科学的模块化工作流程

Ganose, Alex M; Sahasrabuddhe, Hrushikesh; Asta, Mark; Beck, Kevin; Biswas, Tathagata; Bonkowski, Alexander; Bustamante, Joana; Chen, Xin; Chiang, Yuan; Chrzan, Daryl C; Clary, Jacob; Cohen, Orion A; Ertural, Christina; Gallant, Max C; George, Janine; Gerits, Sophie; Goodall, Rhys E A; Guha, Rishabh D; Hautier, Geoffroy; Horton, Matthew; Inizan, T J; Kaplan, Aaron D; Kingsbury, Ryan S; Kuner, Matthew C; Li, Bryant; Linn, Xavier; McDermott, Matthew J; Mohanakrishnan, Rohith Srinivaas; Naik, Aakash A; Neaton, Jeffrey B; Parmar, Shehan M; Persson, Kristin A; Petretto, Guido; Purcell, Thomas A R; Ricci, Francesco; Rich, Benjamin; Riebesell, Janosh; Rignanese, Gian-Marco; Rosen, Andrew S; Scheffler, Matthias; Schmidt, Jonathan; Shen, Jimmy-Xuan; Sobolev, Andrei; Sundararaman, Ravishankar; Tezak, Cooper; Trinquet, Victor; Varley, Joel B; Vigil-Fowler, Derek; Wang, Duo; Waroquiers, David; Wen, Mingjian; Yang, Han; Zheng, Hui; Zheng, Jiongzhi; Zhu, Zhuoying; Jain, Anubhav

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials

机器学习中原子间势的长程静电学通用增强框架

Kim, Dongjin; Wang, Xiaoyu; Vargas, Santiago; Zhong, Peichen; King, Daniel S; Inizan, Theo Jaffrelot; Cheng, Bingqing

High-Resolution Molecular-Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)

丙酮酸激酶肌肉同工型 1 和 2 (PKM1/2) 的高分辨率分子动力学模拟

Delobelle, Quentin; Inizan, Théo Jaffrelot; Adjoua, Olivier; Lagardère, Louis; Célerse, Frédéric; Maréchal, Vincent; Piquemal, Jean-Philip

Intra-arterial Injection of OTR4132, a Novel Neuroprotector in Acute Ischemic Stroke: The MaTRISS Trial

动脉内注射新型神经保护剂OTR4132治疗急性缺血性卒中:MaTRISS试验

Barreau, Xavier; Anxionnat, René; Heck, Olivier; Sibon, Igor; Rosso, Charlotte; Oppenheim, Catherine; Moniche, Francisco; Sedel, Frédéric; Chiappini, Franck; Choppin, Agnès; Inizan, Martin; Barritault, Denis; Detante, Olivier

Development of a competition assay to assess the in vitro fitness of dengue virus serotypes using an optimized serotype-specific qRT-PCR

利用优化的血清型特异性 qRT-PCR 开发竞争性检测方法,以评估登革病毒血清型的体外适应性

Griffon, Anne-Fleur; Rault, Loeïza; Tanvet, Clément; Simon-Lorière, Etienne; Dupont-Rouzeyrol, Myrielle; Inizan, Catherine

Levels and functionality of Pacific Islanders' hybrid humoral immune response to BNT162b2 vaccination and delta/omicron infection: A cohort study in New Caledonia

太平洋岛民对BNT162b2疫苗接种和δ/omicron病毒感染的混合体液免疫反应水平和功能:新喀里多尼亚的一项队列研究

Inizan, Catherine; Courtot, Adrien; Sturmach, Chloé; Griffon, Anne-Fleur; Biron, Antoine; Bruel, Timothée; Enouf, Vincent; Demaneuf, Thibaut; Munier, Sandie; Schwartz, Olivier; Gourinat, Ann-Claire; Médevielle, Georges; Jouan, Marc; van der Werf, Sylvie; Madec, Yoann; Albert-Dunais, Valérie; Dupont-Rouzeyrol, Myrielle

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

将神经网络融入 AMOEBA 可极化力场

Wang, Yanxing; Inizan, Théo Jaffrelot; Liu, Chengwen; Piquemal, Jean-Philip; Ren, Pengyu

A seroprevalence study of SARS-CoV-2 and seasonal coronaviruses after the first SARS-CoV-2 circulation in New Caledonia, Pacific region

新喀里多尼亚(太平洋地区)首次出现SARS-CoV-2病毒传播后,SARS-CoV-2病毒和季节性冠状病毒的血清流行病学研究

Huet, Karl; White, Michael; Griffon, Anne-Fleur; Bloch, Emma; Magnat, Elodie; Baudemont, Gaelle; Inizan, Catherine; Domingue Mena, Pascale; Dupont-Rouzeyrol, Myrielle

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

可扩展的混合深度神经网络/可极化势生物分子模拟,包括长程效应

Jaffrelot Inizan, Théo; Plé, Thomas; Adjoua, Olivier; Ren, Pengyu; Gökcan, Hatice; Isayev, Olexandr; Lagardère, Louis; Piquemal, Jean-Philip

Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation

基于计算的SARS-CoV-2 M(pro)抑制剂发现:从设计到实验验证

El Khoury, Léa; Jing, Zhifeng; Cuzzolin, Alberto; Deplano, Alessandro; Loco, Daniele; Sattarov, Boris; Hédin, Florent; Wendeborn, Sebastian; Ho, Chris; El Ahdab, Dina; Jaffrelot Inizan, Theo; Sturlese, Mattia; Sosic, Alice; Volpiana, Martina; Lugato, Angela; Barone, Marco; Gatto, Barbara; Macchia, Maria Ludovica; Bellanda, Massimo; Battistutta, Roberto; Salata, Cristiano; Kondratov, Ivan; Iminov, Rustam; Khairulin, Andrii; Mykhalonok, Yaroslav; Pochepko, Anton; Chashka-Ratushnyi, Volodymyr; Kos, Iaroslava; Moro, Stefano; Montes, Matthieu; Ren, Pengyu; Ponder, Jay W; Lagardère, Louis; Piquemal, Jean-Philip; Sabbadin, Davide