プロフィール詳細

プロジェクトを作成

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Dr. Yao X.に依頼

United States

Freelance Computational Scientist in Quantum Chemistry, Molecular Dynamics, and Comoputer Aided Drug Design

プロフィール概要

Working in the field of computational chemistry for over 15 years, I have 16 publications and have accomplished several different projects. I started my training in computational chemistry with quantum simulation of elementary reaction mechanisms and energy evaluation of small molecules. For my Ph.D. study, I have developed a coarse-grained model for peptides and proteins to calculate the transport properties in an electric field. I won Graduate Award for Outstanding Research at the Doctoral Level in 2006. I have worked on several projects during my postdoc training. We studied the gating mechanism of the enzyme by Brownian dynamics and the impact of ligand binding on the folding process of gene regulation RNA by adaptive biasing force simulation. Also, we did the pKa simulation by thermodynamic integration to uncover the cleavage mechanism of glmS ribozyme. The local pKa value is critical to certain functions of the ionic group and not always feasible to measure experimentally. Free energy perturbation method provides a way to estimate the local pKa value in a biological complex from its solution value. Our pKa simulation result is similar to a later experiment measurement carried out by a research group at Yale University. Moreover, we have applied Accelerated Molecular Dynamics to study the long-timescale conformation change that controls some important signaling pathways. By lowering the transition barrier, Accelerated MD could improve sampling between different thermal states along the potential surface. I also gained industrial experience from 2012 to 2013 working as a research scientist. I did SAR analysis for lead optimization, evaluated the physicochemical and ADME properties of drug candidates, and designed inhibitors for cancer targets based on homology modeling and molecular docking. During a joint postdoc training, I studied the metal-binding pattern and regulation mechanism in G protein-coupled receptors (GPCR). My virtual screening results had been verified by experiments. Using molecular dynamics, I evaluated the allosteric regulation of a proline switch to the conformation of the binding pocket of tyrosine-protein kinase. I am ready to study more challenging scientific problems and contribute to solving the puzzles of our mysterious world.

専門分野

• ★ Computational Sciences

サービス

• Writing
• Research
• Consulting
• Data & AI

Writing Technical Writing

Research Market Research

Consulting Scientific and Technical Consulting

Data & AI Predictive Modeling, Big Data Analytics

職務経験

CEO, Founder

Atomistic Perspective LLC

7月 2021 - 現在

学歴

Ph.D.

Georgia State University

8月 2004 - 12月 2007

認定資格

• 認定資格の詳細は未入力です。