ABSTRACTThis paper offers an opportunity to ponder the way the Catholic Church and its methods of information control reshaped, and paradoxically even enabled, the dissemination and practice of science in early modern Italy. Focusing on the activities of Newtonian scholars operating in Rome in the First half of the eighteenth century – especially the Celestine monk Celestino Galiani and prelate Francesco Bianchini – I will argue that major contributions to the spread of Newtonianism in Italy came from individuals operating within (...) the Church, acting more-or-less independently from the Church’s oversight. These scholars realized they were witnessing an inexorable transition and that the medieval scholastic cosmology and physics could not survive. In order to rescue the Church – and to avoid further embarrassment, especially after the Galileo Affair – renewal was needed. Counterintuitively, the dissemination of Italian Newtonianism was largely a Catholic effort. (shrink)

The investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance (...) sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s. (shrink)

This essay traces the history of early molecular dynamics simulations, specifically exploring the development of SHAKE, a constraint-based technique devised in 1976 by Jean-Paul Ryckaert, Giovanni Ciccotti and the late Herman Berendsen at CECAM (Centre Européen de Calcul Atomique et Moléculaire). The work of the three scientists proved to be instrumental in giving impetus to the MD simulation of complex polymer systems and it currently underpins the work of thousands of researchers worldwide who are engaged in computational physics, chemistry and (...) biology. Despite its impact and its role in bringing different scientific fields together, accurate historical studies on the birth of SHAKE are virtually absent. By collecting and elaborating on the accounts of Ryckaert and Ciccotti, this essay aims to fill this gap, while also commenting on the conceptual and computational difficulties faced by its developers. (shrink)