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L

Louis Lagardère

Sorbonne Université

27H指数
143论文数
3.6K被引数
收录论文 48
发表时间
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Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
errThe Journal of Physical Chemistry Letters
IF0
err2026-01-21
err0
PREAI
errCôme Cattin; Thomas Plé; Olivier Adjoua; Nicolaï Gouraud; Louis Lagardère; Jean-Philip Piquemal
err分享
err收藏
Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors采用最先进的方法使用小分子靶向RNA，能够获得核糖开关抑制剂的预测性极高的亲和力。
errCommunications Biology
IF5.1
err2025-10-01
err0
errOAAI
errNarjes Ansari; Chengwen Liu; Florent Hédin; Jérôme Hénin; Jay W. Ponder; Pengyu Ren; Jean-Philip Piquemal; Louis Lagardère; Krystel El Hage
err分享
err收藏
Velocity Jumps for Molecular Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
errOAAI
errGouraud, Nicolai; Lagardere, Louis; Adjoua, Olivier; Ple, Thomas; Monmarche, Pierre; Piquemal, Jean-Philip
err分享
err收藏
Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins
errCOMMUNICATIONS BIOLOGY
IF5.1
err2024-12-05
err0
PREAI
errXu, Zeren; Schahl, Adrien; Jolivet, Marie-Dominique; Legrand, Anthony; Grelard, Axelle; Berbon, Melanie; Morvan, Estelle; Lagardere, Louis; Piquemal, Jean-Philip; Loquet, Antoine; Germain, Veronique; Chavent, Matthieu; Mongrand, Sebastien; Habenstein, Birgit
err分享
err收藏
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)
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2024-11-30
err0
errOAAI
errDelobelle, Quentin; Inizan, Theo Jaffrelot; Adjoua, Olivier; Lagardere, Louis; Celerse, Frederic; Marechal, Vincent; Piquemal, Jean-Philip
err分享
err收藏
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-25
err3
errOAAI
errPle, Thomas; Adjoua, Olivier; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-14
err3
PREAI
errChen, Gong; Inizan, Theo Jaffrelot; Ple, Thomas; Lagardere, Louis; Piquemal, Jean-Philip; Maday, Yvon
err分享
err收藏
Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-28
err6
errOAAI
errLagardere, Louis; Maurin, Lise; Adjoua, Olivier; El Hage, Krystel; Monmarche, Pierre; Piquemal, Jean-Philip; Henin, Jerome
err分享
err收藏
Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation
errACS CATALYSIS
IF13.1
err2024-01-19
err2
PREAI
errCelerse, Frederic; Lagardere, Louis; Bouchibti, Yasmine; Nachon, Florian; Verdier, Laurent; Piquemal, Jean-Philip; Derat, Etienne
err分享
err收藏
Water-glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err0
errOAAI
errBlazhynska, Marharyta; Lagardere, Louis; Liu, Chengwen; Adjoua, Olivier; Ren, Pengyu; Piquemal, Jean-Philip
err分享
err收藏
Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-10-20
err0
errOAAI
errPoier, Pier Paolo; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
QM/AMOEBA description of properties and dynamics of embedded molecules嵌入分子的性质和动力学的QM/阿米巴描述
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2023-06-08
err14
errOAAI
errNottoli, Michele; Bondanza, Mattia; Mazzeo, Patrizia; Cupellini, Lorenzo; Curutchet, Carles; Loco, Daniele; Lagardere, Louis; Piquemal, Jean-Philip; Mennucci, Benedetta; Lipparini, Filippo
err分享
err收藏
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-03
err4
errOAAI
errChollet, Igor; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-03-01
err18
errOAAI
errPle, Thomas; Mauger, Nastasia; Adjoua, Olivier; Inizan, Theo Jaffrelot; Lagardere, Louis; Huppert, Simon; Piquemal, Jean-Philip
err分享
err收藏
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects可扩展混合深度神经网络/极化电位生物分子模拟，包括长程效应
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err11
errOAAI
errInizan, Theo Jaffrelot; Ple, Thomas; Adjoua, Olivier; Ren, Pengyu; Gokcan, Hatice; Isayev, Olexandr; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err8
errOAAI
errPle, Thomas; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-07-27
err4
errOAAI
errEl Hage, Krystel; Ribaudo, Giovanni; Lagarde, Louis; Ongaro, Alberto; Kahn, Philippe H.; Demange, Luc; Piquemal, Jean-Philip; Zagotto, Giuseppe; Gresh, Nohad
err分享
err收藏
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-16
err24
errOAAI
errNaseem-Khan, Sehr; Lagardere, Louis; Narth, Christophe; Cisneros, G. Andres; Ren, Pengyu; Gresh, Nohad; Piquemal, Jean-Philip
err分享
err收藏
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-02-08
err12
errOAAI
errPoier, Pier Paolo; Lagardere, Louis; Piquemal, Jean-Philip
err分享
err收藏
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-01-26
err9
errOAAI
errCelerse, Frederic; Inizan, Theo Jaffrelot; Lagardere, Louis; Adjoua, Olivier; Monmarche, Pierre; Miao, Yinglong; Derat, Etienne; Piquemal, Jean-Philip
err分享
err收藏

研究方向

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合作学者
合作期刊
M
Michael J. Frisch
H 指数: 98 · 论文数: 354
B
Benedetta Mennucci
H 指数: 84 · 论文数: 566
S
Stefano Moro
H 指数: 62 · 论文数: 491
Y
Yvon Maday
H 指数: 60 · 论文数: 392
F
Frank Jensen
H 指数: 60 · 论文数: 281
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