logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
delete
arrow
返回
M

Madushanka Manathunga

attmos inc.

16H指数
46论文数
2.5K被引数
收录论文 18
发表时间
logo
Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization自动化力场开发与优化平台：扭转参数重拟合
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-09
err0
errOAAI
errAlejandro Blanco-Gonzalez; William Betancourt; Ryan Michael Snyder; Shi Zhang; Timothy J. Giese; Zeke A. Piskulich; Andreas W. Götz; Kenneth M. Merz Jr.; Darrin M. York; Hasan Metin Aktulga; Madushanka Manathunga
err分享
err收藏
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase脂肪族聚酯在真菌角质酶活性裂隙中的识别与反应性
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-04-24
err0
errOAAI
errVidossich, Pietro; Manathunga, Madushanka; Gotz, Andreas W.; Merz Jr, Kenneth M.
err分享
err收藏
Design, Synthesis, and Characterization of pH-Resettable Photoswitches Mimicking the GFP Fluorophore StructurepH-可重置光开关的设计、合成与表征：模拟GFP荧光团结构
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2025-03-06
err0
PREAI
errFerrara, Nicola; Giuliani, Germano; Maimaris, Marios; Prioli, Salvatore; Manathunga, Madushanka; Leonard, Jeremie; Cappelli, Andrea; Olivucci, Massimo; Paolino, Marco
err分享
err收藏
Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency
errNATURE COMMUNICATIONS
IF15.7
err2024-04-25
err3
errOAAI
errBlanco-Gonzalez, Alejandro; Manathunga, Madushanka; Yang, Xuchun; Olivucci, Massimo
err分享
err收藏
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-23
err5
PREAI
errShajan, Akhil; Manathunga, Madushanka; Gotz, Andreas W.; Merz, Kenneth M.
err分享
err收藏
The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.
err分享
err收藏
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-01-31
err26
PREAI
errManathunga, Madushanka; Aktulga, Hasan Metin; Gotz, Andreas W.; Merz, Jr Kenneth M.
err分享
err收藏
Computer-aided drug design, quantum-mechanical methods for biological problems
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2022-08-01
err26
errOAAI
errManathunga, Madushanka; Gotz, Andreas W.; Merz, Kenneth M., Jr.
err分享
err收藏
Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency
errNATURE CHEMISTRY
IF20.2
err2022-03-03
err32
errOAAI
errYang, Xuchun; Manathunga, Madushanka; Gozem, Samer; Leonard, Jeremie; Andruniow, Tadeusz; Olivucci, Massimo
err分享
err收藏
Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err3
errOAAI
errChatterjee, Gourab; Jha, Ajay; Blanco-Gonzalez, Alejandro; Tiwari, Vandana; Manathunga, Madushanka; Duan, Hong-Guang; Tellkamp, Friedjof; Prokhorenko, Valentyn, I; Ferre, Nicolas; Dasgupta, Jyotishman; Olivucci, Massimo; Miller, R. J. Dwayne
err分享
err收藏
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-08-11
err7
PREAI
errNikolaev, Dmitrii M.; Manathunga, Madushanka; Orozco-Gonzalez, Yoelvis; Shtyrov, Andrey A.; Guerrero Martinez, Yansel Omar; Gozem, Samer; Ryazantsev, Mikhail N.; Coutinho, Kaline; Canuto, Sylvio; Olivucci, Massimo
err分享
err收藏
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-06-01
err26
errOAAI
errManathunga, Madushanka; Jin, Chi; Cruzeiro, Vinicius Wilian D.; Miao, Yipu; Mu, Dawei; Arumugam, Kamesh; Keipert, Kristopher; Aktulga, Hasan Metin; Merz, Kenneth M., Jr.; Goetz, Andreas W.
err分享
err收藏
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-04-29
err31
errOAAI
errCruzeiro, Vinicius Wilian D.; Manathunga, Madushanka; Merz, Kenneth M., Jr.; Gotz, Andreas W.
err分享
err收藏
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-11-03
err27
errOAAI
errRahnamoun, Ali; Kaymak, Mehmet Cagri; Manathunga, Madushanka; Gotz, Andreas W.; van Duin, Adri C. T.; Merz, Kenneth M., Jr.; Aktulga, Hasan Metin
err分享
err收藏
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-06-08
err36
errOAAI
errManathunga, Madushanka; Miao, Yipu; Mu, Dawei; Goetz, Andreas W.; Merz, Kenneth M., Jr.
err分享
err收藏
Engineering the vibrational coherence of vision into a synthetic molecular device
errNATURE COMMUNICATIONS
IF15.7
err2018-01-22
err48
errOAAI
errGueye, Moussa; Manathunga, Madushanka; Agathangelou, Damianos; Orozco, Yoelvis; Paolino, Marco; Fusi, Stefania; Haacke, Stefan; Olivucci, Massimo; Leonard, Jeremie
err分享
err收藏
An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-11-21
err28
PREAI
errOrozco-Gonzalez, Yoelvis; Manathunga, Madushanka; Marin, Maria del Carmen; Agathangelou, Damianos; Jung, Kwang-Hwan; Melaccio, Federico; Ferre, Nicolas; Haacke, Stefan; Coutinho, Kaline; Canuto, Sylvio; Olivucci, Massimo
err分享
err收藏
Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-01-06
err44
errOAAI
errManathunga, Madushanka; Yang, Xuchun; Luk, Hoi Ling; Gozem, Samer; Manuel Frutos, Luis; Valentini, Alessio; Ferre, Nicolas; Olivucci, Massimo
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
A
Adri C. T. van Duin
H 指数: 114 · 论文数: 824
D
David A. Case
H 指数: 107 · 论文数: 518
K
Kenneth M. Merz
H 指数: 83 · 论文数: 691
王君玫 封面图
王君玫 (Junmei Wang)
H 指数: 76 · 论文数: 751
M
Massimo Olivucci
H 指数: 75 · 论文数: 419
查看更多