scholarly journals Binding Affinities for a Series of Selective Inhibitors of Gelatinase-A Using Molecular Dynamics with a Linear Interaction Energy Approach

2001 ◽  
Vol 105 (22) ◽  
pp. 5304-5315 ◽  
Author(s):  
T. J. Hou ◽  
W. Zhang ◽  
X. J. Xu
Keyword(s):  
Molecular Dynamics ◽  
Interaction Energy ◽  
Energy Approach ◽  
Gelatinase A ◽  
Binding Affinities ◽  
Selective Inhibitors ◽  
Linear Interaction ◽  
Linear Interaction Energy

scholarly journals A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

2018 ◽  
Vol 122 (26) ◽  
pp. 6810-6814 ◽  
Author(s):  
Joel José Montalvo-Acosta ◽  
Paulina Pacak ◽  
Diego Enry Barreto Gomes ◽  
Marco Cecchini
Keyword(s):  
Interaction Energy ◽  
Energy Model ◽  
Binding Affinities ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Guest Binding

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

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
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