Théo Jaffrelot Inizan - Publications, H-index & Citations

Théo Jaffrelot Inizan

university of california

8H指数

39论文数

335被引数

收录论文 9

发表时间

Algorithmic iterative reticular synthesis of zeolitic imidazolate framework crystals 算法迭代网格合成沸石咪唑酯骨架晶体

Nature Synthesis

IF20

2025-11-25

OAAI

Zichao Rong; Zihao Chen; Felix Luong; Saumil Chheda; H. T. Nhan Luong; Zhiling Zheng; Kevin Greco; Abdullah A. Alghamdi; K. Huyen Bui; Théo Jaffrelot Inizan; Tung Nguyen-Dang; H. Hieu Pham; Dung D. Le; Joachim Sauer; Viet Bac T. Phung; Jennifer T. Chayes; Christian Borgs; Mario Boley; Laurent El Ghaoui; Omar M. Yaghi

High-Resolution Molecular-Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)高分辨率分子动力学模拟研究丙酮酸激酶肌肉同工酶1和2 (PKM1/2)

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2024-11-30

OAAI

Delobelle, Quentin; Inizan, Theo Jaffrelot; Adjoua, Olivier; Lagardere, Louis; Celerse, Frederic; Marechal, Vincent; Piquemal, Jean-Philip

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-06-14

PREAI

Chen, Gong; Inizan, Theo Jaffrelot; Ple, Thomas; Lagardere, Louis; Piquemal, Jean-Philip; Maday, Yvon

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-03-01

OAAI

Ple, Thomas; Mauger, Nastasia; Adjoua, Olivier; Inizan, Theo Jaffrelot; Lagardere, Louis; Huppert, Simon; Piquemal, Jean-Philip

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2022-06-28

OAAI

Gallarati, Simone; Fabregat, Raimon; Juraskova, Veronika; Inizan, Theo Jaffrelot; Corminboeuf, Clemence

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

CHEMICAL SCIENCE

IF7.4

2022-01-01

OAAI

El Khoury, Lea; Jing, Zhifeng; Cuzzolin, Alberto; Deplano, Alessandro; Loco, Daniele; Sattarov, Boris; Hedin, Florent; Wendeborn, Sebastian; Ho, Chris; El Ahdab, Dina; Inizan, Theo Jaffrelot; 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.; Lagardere, Louis; Piquemal, Jean-Philip; Sabbadin, Davide

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-03-23

OAAI

Adjoua, Olivier; Lagardere, Louis; Jolly, Luc-Henri; Durocher, Arnaud; Very, Thibaut; Dupays, Isabelle; Wang, Zhi; Inizan, Theo Jaffrelot; Celerse, Frederic; Ren, Pengyu; Ponder, Jay W.; Piquemal, Jean-Philip

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

CHEMICAL SCIENCE

IF7.4

2021-01-01

OAAI

Inizan, Theo Jaffrelot; Celerse, Frederic; Adjoua, Olivier; El Ahdab, Dina; Jolly, Luc-Henri; Liu, Chengwen; Ren, Pengyu; Montes, Matthieu; Lagarde, Nathalie; Lagardere, Louis; Monmarche, Pierre; Piquemal, Jean-Philip

Binding and 2D organization of arginine on Cu(110)

APPLIED SURFACE SCIENCE

IF6.9

2020-04-01

OAAI

Totani, Roberta; Methivier, Christophe; Costa, Dominique; Inizan, Theo Jaffrelot; Pradier, Claire-Marie; Humblot, Vincent

研究方向