Jean-Philip Piquemal

Medical University of Warsaw

H指数:59

被引数:1.6万

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Enhanced sampling enables binding site water reorganization in polarizable absolute binding free energy calculations

增强采样使可极化绝对结合自由能计算中的结合位点水分子重排成为可能

Communications Chemistry

IF6.2

2026-11-040

OAAI

An optimized construction of lie algebra generator pools for variational quantum eigensolvers in chemistry

化学变分量子本征求解器中李代数生成元池的优化构建

Communications Physics

IF5.8

2026-09-240

OAAI

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation

The Journal of Physical Chemistry Letters

IF0

2026-01-210

PRE

Polarizable Models for Selected Endocrine Disrupting Chemicals and Their Hosts

可极化模型用于选定的内分泌干扰化学物质及其宿主

Journal of Computational Biophysics and Chemistry

IF2.3

2025-11-010

PRE

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。

Communications Biology

IF5.1

2025-10-010

Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations

Lambda-ABF-OPES：在拟化自由能计算中实现更快的收敛与高精度

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

IF4.6

2025-05-010

PRE

Velocity Jumps for Molecular Dynamics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-010

Non-iterative disentangled unitary coupled-cluster based on lie-algebraic structure

基于李代数结构的非迭代解耦幺正耦合簇方法

QUANTUM SCIENCE AND TECHNOLOGY

IF5

2025-02-210

Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins

COMMUNICATIONS BIOLOGY

IF5.1

2024-12-050

PRE

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

2024-11-300

OAAI

Shortcut to chemically accurate quantum computing via density-based basis-set correction

COMMUNICATIONS CHEMISTRY

IF6.2

2024-11-181

OAAI

Leveraging analog quantum computing with neutral atoms for solvent configuration prediction in drug discovery

PHYSICAL REVIEW RESEARCH

IF4.2

2024-10-040

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-07-253

Polylogarithmic-depth controlled-NOT gates without ancilla qubits

NATURE COMMUNICATIONS

IF15.7

2024-07-131

OAAI

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-07-030

OAAI

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-06-143

PRE

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-05-286

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

ACS CATALYSIS

IF13.1

2024-01-192

PRE

ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-01-104

PRE

Water-glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms

CHEMICAL SCIENCE

IF7.4

2024-01-010

OAAI

Jean-Philip Piquemal

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