Accelerated Conformational Entropy Calculations Using Graphic Processing Units
Qian Zhang(Gansu Agricultural University), Tingjun Hou(Pharmaceutical Biotechnology (Czechia)), Horacio Pérez‐Sánchez(Universidad Católica de Murcia), José M. Garcı́a(Universidad de Murcia), Ginés D. Guerrero(Universidad de Murcia), José M. Cecilia(Universitat Politècnica de València), Junmei Wang(Tianjin Medical University), Youyong Li(Soochow University)
Cited by 8
Related Papers
HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA
|Nucleic Acids Research|2019|646
MCC950 closes the active conformation of NLRP3 to an inactive state
|Nature Chemical Biology|2019|446
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches
|Physical Chemistry Chemical Physics|2018|360
A unified drug–target interaction prediction framework based on knowledge graph and recommendation system
|Nature Communications|2021|253
Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks
|Drug Discovery Today|2018|224