Work

LICHEM 1.1: Recent Improvements and New Capabilities

Year: 2019

Type: article

Abstract: The QM/MM method has become a useful tool to investigate various properties of complex systems. We previously introduced the layered interacting chemical models (LICHEM) package to enable QM/MM simulations with advanced potentials by combining various (unmodified) QM and MM codes ( J. Comp. Chem., 2016, 37, 1019). LICHEM provides several capabilities such as the ability to use polarizable force fields, such as AMOEBA, for the MM environment. Here, we describe an updated version of LICHEM (v1.1), which includes several new functionalities including a new method to account for long-range electrostatic effects in QM/MM (QM/MM-LREC), a new implementation for QM/MM with the Gaussian electrostatic model (GEM), and new capabilities for path optimizations using the quadratic string model (QSM) coupled with restrained MM environment optimization.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.9b00028

Authors: Hatice Gökcan, Erik Antonio Vázquez-Montelongo, G. Andrés Cisneros

Institution: University of North Texas

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Consejo Nacional de Ciencia y Tecnología, National Institute of General Medical Sciences

Award: Investigation of DNA Modifying Enzymes by Computational Simulations: Development and Applications