عنوان

Applications and Development of the MMPBSA Method for Rational Drug Design

شماره

TL9rk3b66d

زبان متن نوشتاري يا گفتاري و مانند آن

انگلیسی

عنوان اصلي

Applications and Development of the MMPBSA Method for Rational Drug Design

نام عام مواد

[Thesis]

نام نخستين پديدآور

Greene, D'Artagnan Gene

نام ساير پديدآوران

Luo, Ray

تاریخ نشرو بخش و غیره

2019

کسي که مدرک را اعطا کرده

Luo, Ray

امتياز متن

2019

متن يادداشت

The growing cost of new drugs has become a concern for the biopharmaceutical industry, which depends on innovation to sustain itself. As a result, computational methods have been increasingly implemented into the drug design workflow in an effort to reduce the cost of finding new lead candidates. Here, we focus on several applications and the development of the Molecular Mechanics Poisson-Boltzmann (MMPBSA) method for its use in rational drug design efforts. Chapter 1 demonstrates the use of computational methods in the analysis and design of anti-A?? antibodies for their prospective use in the treatment of Alzheimer's Disease. Chapter 2 applies our single dielectric implicit membrane model to MMPBSA calculations of the membrane-bound human purinergic platelet receptor, a prominent target for treating myocardial infarction and stroke. Chapter 3 documents the development, implementation, and application of a new heterogeneous dielectric implicit membrane model for MMPBSA calculations. Chapter 4 shows the validity of our method to parameterize the non-polar terms in a depth dependent manner within our implicit membrane model. This work as a whole demonstrates both the present utility and ongoing improvement of the MMPBSA method for its use in the rational design of new drugs.

مستند نام اشخاص تاييد نشده

Pham, Hung Viet

مستند نام اشخاص تاييد نشده

Greene, D'Artagnan Gene

مستند نام تنالگان تاييد نشده

UC Irvine

نام الکترونيکي

فرمت انتشار

p

نوع ماده

[Thesis]

کد کاربرگه

276903

سطح دسترسي

a

تكميل شده

Y