Ho-Leung Ng Protein Structure Lab


Our lab studies the atomic structure of proteins and ligands using computational and experimental approaches. Our primary tools are computational chemistry, machine learning, and X-ray crystallography. We apply our knowledge of structure to help design drugs, deepen understanding of protein structure and function, and address fundamental questions of protein engineering. We focus on drugs for cancer, malaria, and COVID-19. We strive to be the best at research and teaching at Kansas State University.

Help support our research!


May 2021

Congratulations to Anthony for graduating with his MS!

Thank you to Nvidia, a new supporter of our research!

July 2020

Press release about our work on AI-driven drug discovery for COVID-19. After screening millions of molecules, we have decided to focus on covalent peptidomimetics inhibitors.

K-State-led research consortium uses artificial intelligence to find promising drugs for COVID-19 treatment

May 2020

Congratulations to Samson for graduating with his PhD!

April 2020

Due to the urgent medical need, we have been working on COVID-19 drug discovery since February. Ho started Open Source COVID-19 (OSC19) to bring together researchers interested in working together on drug target and discovery research. We are also working with researchers at PostEra and the University of Toronto to move forward as rapidly as possible. We thank Intel for providing us with a seed grant for drug repurposing studies! Please email Ho if you are interested in working with us on OSC19!

December 2019

Ho received the Intel AI DevMesh Award for his work with the Peter Moss Leukemia Research Association on leukemia histology classification and AI-based drug discovery.

February 2019

We thank Bo for his impressive work and wish him the best as he takes a job with Crystal Pharmatech. Congratulations!

December 2018

Bo, Ye, and Ho participated in the Drug Data Design Resource competition for docking and affinity predictions of drugs. We focused on machine learning scoring functions to predict drug interactions with BACE1 protease, a major drug target for Alzeimer's Disease. Our lab placed 4th in the world (2nd in the US) in predicting binding affinity!

We say goodbye to Brendan as he graduates and pursues a career in the biotech industry. Congratulations and good luck!

September 2018

Ho received an NIH award to work with the Open Source Malaria consortium and researchers at the University of Kansas on structure-function studies of kinases as malaria drug targets!

August 2018

We welcome Bo Wang, postdoctoral fellow, to our lab. Bo completed his PhD at Kansas State University in small molecule crystallography and organic chemistry. Bo will work on applications of machine learning to docking and virtual screening in our lab.

July 2018

Ho attended the Gordon Research Conference on Diffraction Methods in Maine. He was a session leader for this important conference.

March 2018

Mian, Samson, and Ho attended the American Chemical Society National Meeting in New Orleans. Samson presented a poster on how crystallography provided new insights into substrate specificity of the bacterial biotin biosythesis enzyme, BioA. Ho gave a talk on using surface conservation information and fragment docking to identify ligand binding sites in G-protein coupled receptors and other potential drug targets.

January 2018

New paper published, marking our first efforts in the important field of environmental bioremediation, "Mutation of Phenylalanine-223 to Leucine Enhances Transformation of Benzo[a]pyrene by Ring-Hydroxylating Dioxygenase of Sphingobium sp. FB3 by increasing Accessibility of the Catalytic Site".

December 2017

New paper published, "Protection Against β-Amyloid Neurotoxicity by a Non-Toxic Endogenous N-terminal β-Amyloid Fragment and its Active Hexapeptide Core Sequence".

Ho presented work at the Ras Initiative Symposium at the National Cancer Institute on computational methods to identify druggable allosteric sites, using machine learning to generate new drug-like compounds, and the identification of new potential K-Ras inhibitors.

November 2017

Our paper, "Screening and identifying membrane proteins favorable for crystallization", was just published. Congratulations, Jared!

September 2017

We are settling into our new labs in Chalmers Hall at K-State. Our new labs are nicer and larger than our previous! We are looking for new students to join our team and continue our adventures in protein science and drug design.

June 2017

Our lab will be moving to the Department of Biochemistry and Molecular Biophysics at Kansas State University in August. It has been a privilege and pleasure to serve the students of Hawaii.

New paper from our lab published, "Recombinant expression in E. coli of human FGFR2 with its transmembrane and extracellular domains". This is the work of Adam Bajinting. Structure determination next!

May 2017

Congratulations to new graduates, Michelle, John, and Ted!

April 2017

Congratulations to Michelle who will be pursuing her PhD in Pharmacology and Toxicology at UC Davis!

Ho joined the Editorial Board of the journal Scientific Reports from Nature Publishing Group.

December 2016

Congratulations to Michelle for taking first place in the Sciences for her presentation at the campus-wide UROP symposium! She is the second student from our lab to have received this highest honor.

August 2016

New paper published in the Journal of Molecular Graphics and Modelling, "Simulations reveal increased fluctuations in estrogen receptor-alpha conformation upon antagonist binding".

July 2016

New paper published in Current Opinion in Structural Biology, "Structure-guided wavelength tuning in far-red fluorescent proteins," again in collaboration with Michael Lin from Stanford.

Ho presented the lab's work on detecting hydrogen atoms from X-ray crystallography maps at the Gordon Conference on Diffraction Methods in Structural Biology in Maine.

June 2016

New paper published in Nature Biotechnology, "A bright cyan-excitable orange fluorescent protein facilitates dual-emission microscopy and enhances bioluminescence imaging in vivo," in collaboration with Michael Lin's lab at Stanford! Coauthors from our lab include Alex, Nilou, Clement, and Michelle.

John Ngo is doing a summer research internship on HIV in India. Ernest Puletasi is doing his summer research internship in Cameroon.

May 2016

Congratulations to new graduates Shalin Zhang, Mary Lui, Jinny Ching, Sally Choi, Nicole Bui, Grant Takara!

Adam Bajinting will be attending medical school at St. Louis University. Mary Lui will be attending pharmacy school at UH Hilo. Jinny Ching will be attending the PhD program in nursing at UH Manoa. Grant Takara will be pursuing his MS in engineering at UH Manoa.

March 2016

Leading computational/medicinal chemist, Prof. Gisbert Schneider from ETH Zurich, visited our lab to talk about his work on the intelligent design of new drugs that are simple to synthesize. We are collaborating with Dr. Schneider's group on designing new inhibitors for drug resistant leukemia.

January 2016

Renowned Harvard chemistry professor, Alan Aspuru-Guzik, visited our group to talk about his research on applications of machine learning to predicting new molecules with potential applications to energy storage. Applications of machine learning to drug discovery is a new research topic for our lab.

December 2015

New paper published! Ataie N, Xiang J, Cheng N, Brea EJ, Lu W, Scheinberg DA, Liu C, Ng HL. Structure of a TCR mimic antibody with target predicts pharmacogenetics. J. Molec. Biol. 2015. link

We had a great time at Pacifichem! Aloha to all our visiting chemist friends from around the world. Ho gave a talk about the lab's work on analyzing red fluorescent proteins by crystallography and computational methods.

Congratulations to MS graduates Allison Kagawa and Cisco Jimenez and BS graduates Adam Bajinting and Ryan Vidad! Cisco is joining Schrodinger, a leading computational chemistry software company!

August 2015

New paper published! Kim J, Kagawa A, Kurasaki K, Ataie N, Cho IK, Li QX, Ng HL. Large scale identification of membrane proteins with properties favorable for crystallization. Protein Sci. 2015. link

Ryan Vidad, Stephen Macaspac, and Ho attended the national meeting of the American Chemical Society in Boston. Ryan and Stephen presented their findings on identifying the drug binding sites in the G-protein coupled estrogen receptor by molecular modeling. Ho presented analysis about the complex of the experimental cancer therapeutic antibody, ESK1, bound to the HLA receptor with cancer antigen peptide WT1.

July 2015

John Ewalt attended the Berkeley Summer QM/MM Workshop to learn about the use of hybrid quantum and molecular mechanics calculations. John is applying these methods to study the physical mechanisms of fluorescence in red fluorescent proteins. Thank you to the NSF and EPSRC for funding!

June 2015

Undergraduates Michelle Hu and John Ngo will be studying abroad for the fall, Michelle at UMass (that's abroad for us!) and John in Japan.

Jessie is the new Chinese national record holder in 5 free diving events! Can you hold your breath for 6 minutes?!?

Ho received a grant from the Hawaii Community Foundation to study allosteric inhibition of aromatase, the key enzyme in estrogen production, and a major drug target for breast cancer.

April 2015

Congratulations to Clement Tran Tang for getting accepted to the UH Hilo Pharmacy School, Kellie Kurasaki and Kiyonari Noguchi for getting into UH Medical School, and Dong Kuk Huh for getting into the Rice University PhD program in synthetic biology!

Congratulations to Ryan Vidad and Stephen Macaspac for receiving UROP awards for Fall 2015!

November 2014

Congratulations to Kellie, Adam, Dong Kuk, and Michelle for receiving UROP awards for Spring 2015!

June 2014

Jinny and Ho presented research on computational crystallography at the Northwest Crystallography Workshop at Oregon State University.

Ho received an NSF CAREER Award to support research on locating hydrogen atoms from x-ray and neutron crystallographic data, and continued teaching and outreach efforts.

May 2014

Congratulations to Clement, Jared, and Dane who graduated with their bachelors degrees! Dane will be starting at the UH School of Medicine in July!

April 2014

Congratulations to Jinny, Kellie, and Adam for receiving UROP awards for the fall!

March 2014

Congratulations to Nilou for publishing the first paper from our lab! Her crystal structure of a new highly red-shifted fluorescent protein was published in a paper titled, "Non-invasive intravital imaging of cellular differentiation with a bright red-excitable fluorescent protein", in Nature Methods. This was a collaboration with Michael Lin's lab at Stanford.

November 2013

Congratulations to Dane for receiving the Best Oral Research Presentation award in Natural Sciences at the UROP Fall Forum!

Congratulations to Jinny, Clement, Rance, and Kellie for receiving UROP undergraduate research awards!

July 2013

Nilou was chosen to give a talk at the American Crystallographic Association annual meeting on identifying membrane proteins for crystallization. Ho gave talks on locating hydrogen atoms from X-ray crystallography maps and the role of crystallography in undergraduate research and education.

May 2013

Double congratulations to Samson for graduating with a bachelors degree and being accepted to the UHM Chemistry PhD program!

Congratulations to Kiyo for receiving the Giichi Fujimoto Award given to the top junior Chemistry major at UH Manoa!

April 2013

Congratulations to Adam, Jared, and Dane for receiving research funding from the Undergraduate Research Opportunities Program!

Ho received funding from the Victoria S. and Bradley L. Geist Foundation to support further research on the G-protein coupled estrogen receptor, a potential drug target for breast cancer and cardiovascular disease.

March 2013

Congratulations to Nilou for being selected to speak about our work on identifying membrane proteins for crystallization at the West Coast Protein Crystallography Workshop!