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Runduo Liu

sun yatsen university

H指数:11

被引数:521

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ALCHEMD: Bridging Accessibility and Accuracy in Automated Relative Binding Free Energy Workflows

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-12-010

PRE

Divide-and-Conquer ABFE: Improving Free Energy Calculations by Enhancing Water Sampling

分治ABFE：通过增强水采样来改进自由能计算

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-240

PRE

3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery

3D-EDiffMG：一种基于3D等变扩散驱动的分子生成方法，用于加速药物发现

Journal of Pharmaceutical Analysis

IF8.9

2025-03-050

OAAI

Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket

IF4.6

2025-01-270

OAAI

Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound

NATURE COMMUNICATIONS

IF15.7

2024-09-270

OAAI

Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-09-050

PRE

Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-12-045

PRE

3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation

BRIEFINGS IN BIOINFORMATICS

IF7.7

2023-09-261

PRE

Identification of Novel Quinolin-2(1H)-ones as Phosphodiesterase 1 Inhibitors for the Treatment of Inflammatory Bowel Disease

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2023-08-168

PRE

Design of a selective and water-soluble fluorescent probe targeting Tau fibrils for intracellular and in vivo imaging

靶向Tau纤维的选择性水溶性荧光探针的设计，用于细胞内和体内成像

SENSORS AND ACTUATORS B-CHEMICAL

IF7.7

2023-04-0112

PRE

An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-12-305

PRE

Computer simulation and design of DNA-nanoprobe for fluorescence imaging DNA repair enzyme in living cells

BIOSENSORS & BIOELECTRONICS

IF10.5

2022-09-0112

PRE

Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19

基于自由能扰动的大规模虚拟筛选，用于有效的抗新型冠状病毒肺炎药物发现

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

IF2.5

2022-08-225

OA

Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2022-06-0613

PRE

Discovery of Dipyridamole Analogues with Enhanced Metabolic Stability for the Treatment of Idiopathic Pulmonary Fibrosis

发现具有增强的代谢稳定性的双嘧达莫类似物用于治疗特发性肺纤维化

IF4.6

2022-05-261

OAAI

Free energy perturbation (FEP)-guided scaffold hopping

ACTA PHARMACEUTICA SINICA B

IF14.6

2022-03-0111

OAAI

REPLY TO BEHNAM AND KLEIN: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main protease

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-09-022

OAAI

Discovery of Highly Specific Catalytic-Site-Targeting Fluorescent Probes for Detecting Lysosomal PDE10A in Living Cells

ACS CHEMICAL BIOLOGY

IF3.8

2021-05-063

PREAI

REPLY TO MA AND WANG: Reliability of various in vitro activity assays on SARS-CoV-2 main protease inhibitors

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-02-1013

OAAI

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2020-10-13179

OAAI