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Conflict of Interests The authors declare no conflict of interest. Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Probing intramolecular interactions using molecular electrostatic potentials: Changing electron density contours to unveil both attractive and repulsive interactions We focus on intramolecular interactions, using the electrostatic potential plotted on iso-density surfaces to lead the way. We show that plotting the electrostatic potential on varying iso-density envelopes much closer to the nuclei than the commonly-used 0.001 a. u.
In a world where opportunities, privilege and experience can vary drastically based on where you are born, online conferences and meetings are a great leveller. We have witnessed this for ourselves through the Virtual Winter School in Computational Chemistry (VWSCC). This online school, effectively a conference, has been running annually since 2015, motivated by the goals of accessibility, community building and supporting young scientists.
How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis Marc A. van Bochove,a Goedele Roos,a Célia Fonseca Guerra,ab Trevor A. Hamlin*a and F.
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