Does Antibody Stabilize the Ligand Binding in GP120 of HIV-1 Envelope Protein? Evidence from MD Simulation
Abstract
:1. Introduction
2. Methods
2.1. System Setup
2.2. MD Simulations
2.3. Clustering of the Trajectories
2.4. Free Energy Calculations
3. Results and Discussion
3.1. MD Simulation of gp120 with NBD-557
3.2. Thermo-Chemistry of gp120 Complex with NBD-557
3.3. Dynamics of the In-Silico Mutant Asn425Gly
3.4. Effect of Antibody Binding on gp120 Interaction with NBD-557
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
Sample Availability
References
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Energy Contribution | Values (in kcal Mol) | Standard Error |
---|---|---|
∆EVDW | −36.94 | 2.19 |
∆EEEL | −5.22 | 1.93 |
∆ENPOLAR | 21.33 | 1.71 |
∆EDISPER | −4.32 | 0.17 |
∆Ggas | −42.16 | 3.04 |
∆G solv | 17 | 1.67 |
∆HTOTAL | −25.16 | 3.24 |
∆HEXPref | −24.50 |
Energy Contribution | Values (In kcal Mol) | Standard Error |
---|---|---|
∆EVDW | −46.19 | 3.23 |
∆EEEL | −14.88 | 3.3 |
∆ENPOLAR | 29.65 | 2.52 |
∆EDISPER | −5.28 | 0.32 |
∆Ggas | −61.07 | 5.25 |
∆Gsolv | 24.36 | 2.32 |
∆HTOTAL | −36.71 | 3.66 |
Residues (Antibody) | Residues (gp120) | Energy (kcal/mol) |
---|---|---|
TYR6 | ARG327 | −3.928 |
TYR6 | GLN422 | −2.059 |
ASP25 | ARG419 | −18.346 |
ASP25 | LYS421 | −2.437 |
ASP28 | PRO369 | −1.679 |
ASP28 | ARG419 | −7.616 |
ASP28 | LYS421 | −10.152 |
ASP30 | LYS421 | −11.001 |
ASP30 | ILE 423 | −2.028 |
ASP30 | LYS432 | −7.517 |
MET32 | MET434 | −1.656 |
Energy Contribution | Values (in kcal Mol) | Standard Error |
---|---|---|
∆EVDW | −43.94 | 2.16 |
∆EEEL | −14.12 | 2.19 |
∆ENPOLAR | 29.40 | 1.46 |
∆EDISPER | −4.90 | 0.15 |
∆Ggas | −58.07 | 2.75 |
∆G solv | 24.49 | 1.40 |
∆HTOTAL | −33.57 | 2.38 |
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Yadav, S.; Pandey, V.; Kumar Tiwari, R.; Ojha, R.P.; Dubey, K.D. Does Antibody Stabilize the Ligand Binding in GP120 of HIV-1 Envelope Protein? Evidence from MD Simulation. Molecules 2021, 26, 239. https://doi.org/10.3390/molecules26010239
Yadav S, Pandey V, Kumar Tiwari R, Ojha RP, Dubey KD. Does Antibody Stabilize the Ligand Binding in GP120 of HIV-1 Envelope Protein? Evidence from MD Simulation. Molecules. 2021; 26(1):239. https://doi.org/10.3390/molecules26010239
Chicago/Turabian StyleYadav, Shalini, Vishnudatt Pandey, Rakesh Kumar Tiwari, Rajendra Prasad Ojha, and Kshatresh Dutta Dubey. 2021. "Does Antibody Stabilize the Ligand Binding in GP120 of HIV-1 Envelope Protein? Evidence from MD Simulation" Molecules 26, no. 1: 239. https://doi.org/10.3390/molecules26010239