Calculating Water Molecules Service

CD ComputaBio uses the semi-continuous Poisson-Boltzmann theory to quantitatively map the thermodynamic quantity changes of ligand-bound receptors, non-ligand-bound receptors, and ligand structures. Such mapping can predict the stability of specific water molecules to ligand binding. Destabilization effects can also identify where the water molecule is bound and where it is disordered. Understanding these effects is helpful to optimize lead compounds and other aspects of drug design.

Significance of processing water molecules

All biological processes occur in liquid. When small molecules and macromolecules interact, water molecules play a vital role. Therefore, these water molecules must be handled correctly. For example, when preparing the receptor structure for molecular docking, what kind of water should be retained as part of the receptor? What kind of water should be removed? The correct decision will vitally impact the follow-up work.

Calculating Water Molecules Service 1

Overall solutions

  • CD ComputaBio can tell you which areas are polar favorable or unfavorable through water molecule calculations. In the favorable area, water can be retained, and the effect of water can be simulated. In the unfavorable area, the electrostatic effect can be replaced or improved to optimize the compound.
  • CD ComputaBio can predict the free energy and orientation of water molecules in the binding pocket and mark the areas that are polar favorable or unfavorable and non-polar favorable or unfavorable. Through the change value of self-energy and coloring, distinguishing the key water from the trivial is possible.
  • Calculating Water Molecules Service 2

  • CD ComputaBio can calculate the reason for the high and low ligand binding affinity through water molecule calculation, and even get suggestions for modification.
  • Calculating Water Molecules Service 3

Our services

Project name Calculating Water Molecules Service
Samples requirement Our calculating water molecules service requires you to provide specific requirements.
Screening cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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Related Services:

CD ComputaBio' calculating water molecules service can significantly reduce the cost and labor of the subsequent experiments. The treatment of water molecules is critical and needs to be handled correctly. CD ComputaBio can help you understand the role of water molecules in ligand-receptor interactions and make decisions. Our services is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

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