Quantum kernel applications in medicinal chemistry

The Kernel energy method: Application to graphene and extended aromatics

(2011) Lulu Huang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Kernel energy method: Drug-target interaction energies for drug design

(2010) Lulu Huang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Kernel energy method applied to an energetic nitrate ester

(2010) Lulu Huang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The kernel energy method: Construction of 3- and 4-tuple kernels from a list of double kernel interactions

(2010) Lulu Huang et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method

(2009) L. Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kernel energy method applied to vesicular stomatitis virus nucleoprotein

(2009) Lulu Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach

(2008) M. Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The kernel energy method of quantum mechanical approximation carried to fourth-order terms

(2008) L. Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA