A Computational Method Including Protein Flexibility to Estimate Affinities with Small Ligands

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

A New Method to Estimate Inhibition Percentage of Endogenous Digitalis in Patients with Pre-eclampsia

Background: Pre-eclampsia is an idiopathic pregnancy disorder characterized by appearance proteinuria and hypertension, with poorly understood etiology. It has been linked to a variety of system abnormalities, including ion transport disorders in neonatal, maternal, and placental cell lines. A new method was described to evaluate the inhibition percentage of endogenous digitalis in plasma of pr...

متن کامل

Computational Modeling of Small Molecule Ligand Binding Interactions and Affinities.

Understanding and controlling biological phenomena via structure-based drug screening efforts often critically rely on accurate description of protein-ligand interactions. However, most of the currently available computational techniques are affected by severe deficiencies in both protein and ligand conformational sampling as well as in the scoring of the obtained docking solutions. To overcome...

متن کامل

An Efficient Computational Method for Calculating Ligand Binding Affinities

Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, the docking scores are not sufficiently precise to represent the protein-ligand binding affinity. Here, we developed an efficient computational method for calculating protein-ligand binding affinity, which is based on molecular mechanics generalized Born/surface are...

متن کامل

A Signal Processing Method to Explore Similarity in Protein Flexibility

Understanding mechanisms of protein flexibility is of great importance to structural biology. The ability to detect similarities between proteins and their patterns is vital in discovering new information about unknown protein functions. A Distance Constraint Model (DCM) provides a means to generate a variety of flexibility measures based on a given protein structure. Although information about...

متن کامل

Accommodating protein flexibility in computational drug design.

The need to account for the dynamic behavior of a receptor has long been recognized as a complicating factor in computational drug design. The use of a single, rigid protein structure—usually from a high-quality X-ray crystal structure— still is the standard in most applications (Zheng and Kyle, 1997; Walters et al., 1998). The choice to use a single protein structure is usually based on speed....

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Biophysical Journal

سال: 2014

ISSN: 0006-3495

DOI: 10.1016/j.bpj.2013.11.2301