In contrast to the well characterized mitotic machinery in eukaryotes it seems as if there is no universal mechanism organizing chromosome segregation in all bacteria. Apparently, some bacteria even use combinations of different segregation mechanism...
Journal of chemical information and modeling
Dec 23, 2021
Importance-sampling algorithms leaning on the definition of a model reaction coordinate (RC) are widely employed to probe processes relevant to chemistry and biology alike, spanning time scales not amenable to common, brute-force molecular dynamics (...
The journal of physical chemistry letters
Dec 13, 2021
Using supervised and unsupervised machine learning (ML) on features generated from nonadiabatic (NA) molecular dynamics (MD) trajectories under the classical path approximation, we demonstrate that mutual information with the NA Hamiltonian can be us...
In this work, we develop a machine learning (ML) strategy to map the molecular structure to condensed phase charge-transfer (CT) properties including CT rate constants, energy levels, electronic couplings, energy gaps, reorganization energies, and re...
Journal of chemical theory and computation
Nov 18, 2021
An unsolved challenge in the development of antigen-specific immunotherapies is determining the optimal antigens to target. Comprehension of antigen-major histocompatibility complex (MHC) binding is paramount toward achieving this goal. Here, we appl...
Journal of chemical information and modeling
Nov 9, 2021
In recent years, the use of deep learning (neural network) potential energy surface (NNPES) in molecular dynamics simulation has experienced explosive growth as it can be as accurate as quantum chemistry methods while being as efficient as classical ...
While the construction of a dependable force field for performing classical molecular dynamics (MD) simulation is crucial for elucidating the structure and function of biomolecular systems, the attempts to do this for glycans are relatively sparse co...
The journal of physical chemistry letters
Oct 27, 2021
The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators of the time-dependent Schrödinger equation to simulate the quantum dynamics of systems with t...
The main protease of SARS-CoV-2 is a critical target for the design and development of antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative network via transfer learning in order to identify the four best candidates ca...
Blocking the main replicating enzyme, 3 Chymotrypsin-like protease (3CL) is the most promising drug development strategy against the SARS-CoV-2 virus, responsible for the current COVID-19 pandemic. In the present work, 9101 drugs obtained from the dr...
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