Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Rumiantsev, Egor"'
Autor:
Khrabrov, Kuzma, Ber, Anton, Tsypin, Artem, Ushenin, Konstantin, Rumiantsev, Egor, Telepov, Alexander, Protasov, Dmitry, Shenbin, Ilya, Alekseev, Anton, Shirokikh, Mikhail, Nikolenko, Sergey, Tutubalina, Elena, Kadurin, Artur
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their a
Externí odkaz:
http://arxiv.org/abs/2406.14347
Autor:
Tsypin, Artem, Ugadiarov, Leonid, Khrabrov, Kuzma, Telepov, Alexander, Rumiantsev, Egor, Skrynnik, Alexey, Panov, Aleksandr I., Vetrov, Dmitry, Tutubalina, Elena, Kadurin, Artur
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (orac
Externí odkaz:
http://arxiv.org/abs/2311.06295
Autor:
Rumiantsev, Egor1,2 egor.rumiantsev@epfl.ch, Khrabrov, Kuzma1 khrabrov@airi.net, Tsypin, Artem1 tsypin@airi.net, Peresypkin, Nikita D.3, Gimaev, Radel R.3, Zverev, Vladimir3, Eremin, Roman1, Kadurin, Artur1,4 kadurin@airi.net
Publikováno v:
Scientific Reports. 9/4/2024, Vol. 14 Issue 1, p1-8. 8p.
Autor:
Martynenko, Sergey, Zhou, Weixing, Gökalp, İskender, Toktaliev, Pavel, Tarasov, Georgy, Rumiantsev, Egor
Publikováno v:
AIP Conference Proceedings; 2023, Vol. 2504 Issue 1, p1-7, 7p