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

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

自动化力场开发和优化平台:扭转重参数化

Blanco-Gonzalez, Alejandro; Betancourt, William; Snyder, Ryan Michael; Zhang, Shi; Giese, Timothy J; Piskulich, Zeke A; Götz, Andreas W; Merz, Kenneth M Jr; York, Darrin M; Aktulga, Hasan Metin; Manathunga, Madushanka

Benchmarking MedMNIST dataset on real quantum hardware

在真实量子硬件上对 MedMNIST 数据集进行基准测试

Singh, Gurinder; Jin, Hongni; Merz, Kenneth M Jr

Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges

探索计算核磁共振的前沿:方法、应用和挑战

Das, Susanta; Merz, Kenneth M Jr

Accurate quantum-centric simulations of intermolecular interactions

精确的基于量子力学的分子间相互作用模拟

Kaliakin, Danil; Shajan, Akhil; Liang, Fangchun; Robledo Moreno, Javier; Li, Zhen; Mitra, Abhishek; Motta, Mario; Johnson, Caleb; Saki, Abdullah Ash; Das, Susanta; Sitdikov, Iskandar; Mezzacapo, Antonio; Merz, Kenneth M Jr

Integrating Machine Learning and Quantum Circuits for Proton Affinity Predictions

结合机器学习和量子电路进行质子亲和力预测

Jin, Hongni; Merz, Kenneth M Jr

Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion Transporters

离子诱导偶极相互作用在过渡金属离子转运体的元动力学模拟中起着重要作用

Jafari, Majid; Sagresti, Luca; Hu, Jian; Merz, Kenneth M Jr

Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate Effect

模拟金属络合物的形成和配体交换:揭示熵、动力学和机制对螯合效应的影响

Sagresti, Luca; Benedetti, Luca; Merz, Kenneth M Jr; Brancato, Giuseppe

PEAS: An Application for Autonomous Precision Conformation Sampling

PEAS:一种用于自主精密确认采样的应用

Keng, Mithony; Merz, Kenneth M Jr

State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor

状态系综能量识别(SEER):一种混合气相分子电荷状态预测器

Keng, Mithony; Merz, Kenneth M Jr

Recent Developments in Amber Biomolecular Simulations

Amber生物分子模拟的最新进展

Case, David A; Cerutti, David S; Cruzeiro, Vinícius Wilian D; Darden, Thomas A; Duke, Robert E; Ghazimirsaeed, Mahdieh; Giambaşu, George M; Giese, Timothy J; Götz, Andreas W; Harris, Julie A; Kasavajhala, Koushik; Lee, Tai-Sung; Li, Zhen; Lin, Charles; Liu, Jian; Miao, Yinglong; Salomon-Ferrrer, Romelia; Shen, Jana; Snyder, Ryan; Swails, Jason; Walker, Ross C; Wang, Jinan; Wu, Xiongwu; Zeng, Jinzhe; Cheatham Iii, Thomas E; Roe, Daniel R; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M; Nagan, Maria C; Merz, Kenneth M Jr