scholarly journals Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach

ACS Omega ◽  
2021 ◽  
Author(s):  
Kay S. Schaller ◽  
Jeppe Kari ◽  
Gustavo A. Molina ◽  
Kasper D. Tidemand ◽  
Kim Borch ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Energy Approach ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Cellulase Kinetics

scholarly journals Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

2016 ◽  
Vol 22 (1) ◽  
Author(s):  
C. Ruben Vosmeer ◽  
Derk P. Kooi ◽  
Luigi Capoferri ◽  
Margreet M. Terpstra ◽  
Nico P. E. Vermeulen ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Energy Approach ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Automated Recognition

scholarly journals Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

2014 ◽  
Vol 15 (1) ◽  
pp. 798-816 ◽  
Author(s):  
C. Ruben Vosmeer ◽  
René Pool ◽  
Mariël van Stee ◽  
Lovorka Perić-Hassler ◽  
Nico Vermeulen ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Binding Affinity ◽  
Energy Approach ◽  
Linear Interaction ◽  
Binding Affinity Prediction ◽  
Linear Interaction Energy ◽  
Affinity Prediction

Hands-off Linear Interaction Energy Approach to Binding Mode and Affinity Estimation of Estrogens

2013 ◽  
Vol 53 (10) ◽  
pp. 2681-2688 ◽  
Author(s):  
Vedat Durmaz ◽  
Sebastian Schmidt ◽  
Peggy Sabri ◽  
Christian Piechotta ◽  
Marcus Weber
Keyword(s):  
Interaction Energy ◽  
Binding Mode ◽  
Energy Approach ◽  
Linear Interaction ◽  
Linear Interaction Energy

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method

2014 ◽  
Vol 1 (6) ◽  
pp. 284-289 ◽  
Author(s):  
Milinda Samaraweera ◽  
William Jolin ◽  
Dharni Vasudevan ◽  
Allison A. MacKay ◽  
José A. Gascón
Keyword(s):  
Interaction Energy ◽  
Energy Method ◽  
Aromatic Amines ◽  
Free Energies ◽  
Linear Interaction ◽  
Linear Interaction Energy
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