Molecular docking binding pose. by Muhammad Salehuddin Ayubee (22216364)

Binding pose of molecular docking. by Nikita Maruti Gaikwad (16839177)

Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics by Ryan Dykstra (5418395)

“…In our benchmark calculations on macrocyclic peptide data sets where chemical modifications can be expected to influence the stability of the binding pose, our solution-state binding pose metadynamics workflow, which estimates conformational metastability of the bioactive state, agrees with more rigorous REST2 simulations while using significantly less computational resources. …”

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations by Daniel Cappel (382223)

“…We then studied the effect of binding pose generation on the accuracy of RBFE predictions using six ligand series from five pharmaceutically relevant protein targets. …”

NN analysis to assign the importance of variables. by Sulmaz Ghahramani (3387635)

Redocking study showing excellent superimposition between the co-crystalized and the retrieved docking pose. by Taghreed A. Majrashi (5991263)

The 2D illustration of the docked pose of α-Ketoadipic acid in the binding pocket of the TiPDH enzyme. by Muhammad Tariq (191746)

Positional cloning of <i>qNN1</i> on chromosome 16. by Xinxin Li (281237)

The native (green) and redocked pose (red) of co-crystal ligand in the binding pocket of BACE1 protein. by Zhizhong Wang (838758)

The results of molecular docking pose interactions between compounds and proteins. by Shopnil Akash (13866545)

Arctigenin decreased proliferation in colorectal cancer cells with no significant effect on normal cells. by Xiang-Fan Chen (13932983)

The RMSD distribution of the best and top poses obtained by various docking methods. by Phoomintara Longsompurana (17277109)

DataSheet1_Evaluation of the IKKβ Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics.PDF by Mario Allegra (5185055)

“…</p><p>Methods: To acquire details at the molecular level of Indicaxanthin’s inhibitory activity against hIKKβ, molecular modeling and simulation techniques including induced-fit docking (IFD), binding pose metadynamics (BPMD), molecular dynamics simulations, and MM-GBSA (molecular mechanics-generalized Born surface area continuum solvation) have been performed.…”

Functions of <i>GmNN1/FT2a</i> in nitrogen nutrition and nodulation. by Xinxin Li (281237)

Statistically significant union pathways refer to the miRNAs with a decreased expression on day 5. by Morgana Lüdtke Azevedo (15285409)

Statistically significant union pathways refer to the miRNAs with a decreased expression on day 1. by Morgana Lüdtke Azevedo (15285409)

The cognate ligand Q₁ adopts a stable pose and forms stable hydrogen bonds inside the binding pocket. by Guodong Hu (747986)

Mean values and 95% confidence intervals for recovery time, Average NN Interval (AVNN); Standard Deviation of NN Intervals (SDNN), Low Frequency/ High Frequency Ratio (LF/HF); and... by Robert Trybulski (10998702)

County-level geographical septile distribution for the first 12 statistically significant factors with at least one statistically significant coefficient ranked by decreasing ΔIC. by Yanan Long (11784717)

The image 6A – 6E indicates the binding poses of the top selected molecules namely 1, 3, 4, 6 and 10 respectively. by Arif Jamal Siddiqui (14674784)