A novel fully automated in-vitro oral dissolution test assay as a front-end to liquid chromatography has been developed and validated for on-line chemical profiling and monitoring of temporal release profiles of three caffeoylquinic acid (CQA) isomer...
Due to lack of suitable bioanalytical methods in previous literature, for simultaneous estimation of Vitamin K1 isomers, in compliance with the current regulatory expectation, we aimed to develop a sensitive and rapid method with UFLC-APCI-MS/MS (ult...
Journal of chemical theory and computation
26574412
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationa...
IEEE/ACM transactions on computational biology and bioinformatics
26357314
Proline residues are common source of kinetic complications during folding. The X-Pro peptide bond is the only peptide bond for which the stability of the cis and trans conformations is comparable. The cis-trans isomerization (CTI) of X-Pro peptide b...
Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
29060858
Snake robots can be used to assist experts during surgical operations on internal organs via natural orifices. However, real-time control of such robot in Mater Slave (MS) teleoperation is a major challenge. Inverse kinematics solution of snake robot...
Journal of chemical information and modeling
30887799
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net...
Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist's toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy ...
Journal of chemical information and modeling
32668151
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure, which have been previously used to predict atomization energies, prioritize geometry searches, and interpret rotational spectra. The properties of the CME represe...
Molecular latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown exc...
The structural dynamics of a molecule are determined by the underlying potential energy landscape. Conical intersections are funnels connecting otherwise separate potential energy surfaces. Posited almost a century ago, conical intersections remain t...