Quantum Mechanics

XtalPi is dedicated to empowering pharmaceutical and scientific research by developing next-generation algorithm-based technologies that enable molecular modeling with enhanced accuracy, reliability, and efficiency. Quantum physics and quantum chemistry methods form the core of XtalPi's technology platform, which involves first-principle calculations whose accuracy is crucial for depicting intramolecular simulations in crystal structure prediction calculations and free energy simulations. In combination with global optimization algorithms and artificial intelligence methods, XtalPi developed its platform to accurately predict the most thermodynamically stable solid forms suitable for drug R&D and provide reliable predictions on its many drug properties important for its later success. In leveraging its expertise in quantum physics, quantum chemistry, and AI, XtalPi has developed a series of tools and solutions that push the boundary of molecular modeling accuracy, speed, and capabilities. XtalPi aims to expedite the translation of the latest scientific and technological advancements into readily accessible and easily attainable tools and provide integrated solutions for traditionally challenging research questions.

Optimized Semi-Empirical Calculation

XtalPi improved upon conventional semi-empirical quantum chemistry calculation software by optimizing its algorithm to support all molecular point groups and space groups and by embedding a semiempirical automated parameterization method to support all elements contained in drug molecules. This optimized method speeds up the energy calculation of drug molecule crystals by ten times while reducing the structural iterations by 20-50% compared to that of conventional methods. In addition, XtalPi’s BPNN energy correction framework improves the relative energy accuracy to the B3LYP-D3/6-31G** level.

Improved Accuracy of the Energy Calculation

XtalPi offers solutions to various calculation methods, including different kinds of wave function theories (post-HF) and density functional theories (DFT), so it can provide the appropriate method according to the actual system, and ensure the energy accuracy within 1.5 kJ/mol. Meanwhile, the innovative dispersion correction method further improves the accuracy of energy calculation with less computational costs. Also, the optimized phonon calculation method involves the anharmonic effect, and thus reduces its calculation by more than 80% while obtaining better thermodynamic properties.

Comprehensive Confirmation Analysis Strategy

Full-dimensional conformational analysis is achieved by employing the high-precision calculation on the customized/special force field, while the localized symmetry greatly reduces the sampling space; Capable for various confirmation algorithms including Monte Carlo, genetic algorithm and particles swarm optimization; Automatic judgment of dissociation/protonation sites, capable for neutral/ion conformational analysis; Compatible with most computational chemistry program interfaces, such as GAUSSIAN, QCHEM, PSI4, TURBOMOLE, AMBER, GROMACS, etc. and various formats including XYZ, PBD, SDF, etc.